Avobenzone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Avobenzone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Avobenzone?

The molecule Avobenzone presents a molecular formula of C20H22O3 and its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione.

Avobenzone is a molecule used in sunscreen products to absorb ultraviolet light. It lies as a UVA filter and is typically used in combination with other sunscreen ingredients. Avobenzone is considered to be one of the most effective UVA filters available and is often used in high-end sunscreen products..

3D structure

Cartesian coordinates

Geometry of Avobenzone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Avobenzone XNEFYCZVKIDDMS-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Avobenzone

 

Molecule descriptors

 
IUPAC name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
InChI codeInChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
InChI KeyXNEFYCZVKIDDMS-UHFFFAOYSA-N
SMILESCOc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1,3-Propanedione, 1-(4-(1,1-dimethylethyl)phenyl)-3-(4-methoxyphenyl)-
  • 1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-
  • 1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedi- one
  • 1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanedione
  • 1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione
  • 1-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione
  • 1-(4-methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione
  • 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)-1,3-propanedione
  • 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-propane-1,3-dione
  • 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione
  • 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
  • 1-(p-tert-Butylphenyl)-3-(p-methoxyphenyl)-1,3-propanedione
  • 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione
  • 23644-60-2
  • 4-TERT-BUTYL-4'-METHOXYDIBENZOYLMETHANE
  • 4-methoxy-4'-tert-butyldibenzoylmethane
  • 4-tert-Butyl-4'-methoxy-dibenzoylmethane
  • 70356-09-1
  • 87075-14-7
  • A836855
  • AB00053273_04
  • AB00053273_05
  • AC-1682
  • ANTHELIOS SX COMPONENT AVOBENZONE
  • AS-12797
  • AVOBENZONE COMPONENT OF ANTHELIOS SX
  • AVOBENZONE COMPONENT OF CAPITAL SOLEIL
  • AVOBENZONE COMPONENT OF SHADE UVAGUARD
  • Avobenzona
  • Avobenzone
  • Avobenzone (Parsol 1789)
  • Avobenzone (USP/INN)
  • Avobenzone(Parsol 1789)
  • Avobenzonum
  • B3382
  • BF2AVB
  • BIDD:ER0196
  • BSPBio_002659
  • Butyl methoxydibenzoylmethane
  • CAPITAL SOLEIL COMPONENT AVOBENZONE
  • CCG-39080
  • D03015
  • DB09495
  • DSSTox_CID_24829
  • DSSTox_GSID_44829
  • DSSTox_RID_80510
  • DivK1c_006860
  • EC 274-581-6
  • Escalol 517
  • Eusolex 9020
  • FT-0623334
  • G63QQF2NOX
  • HMS1922F17
  • HMS2093C04
  • HMS3655C22
  • HMS3715F14
  • HSDB 7423
  • HY-B0316
  • KBio1_001804
  • KBio2_002195
  • KBio2_004763
  • KBio2_007331
  • KBio3_001879
  • KBioGR_001592
  • KBioSS_002195
  • MFCD00210252
  • MLS002695918
  • MLS006010050
  • NCGC00095112-01
  • NCGC00095112-02
  • NCGC00095112-03
  • NCGC00095112-04
  • NCGC00095112-05
  • NCGC00260342-01
  • NSC 758680
  • NSC-758680
  • NSC758680
  • NeoHeliopan 357
  • Parsol 1789
  • Parsol A
  • Pharmakon1600-01504190
  • Q-200661
  • Q2775914
  • SBI-0052777.P002
  • SHADE UVAGUARD COMPONENT AVOBENZONE
  • SMR001562107
  • SPECTRUM1504190
  • SR-05000001974
  • SR-05000001974-1
  • SW219665-1
  • SpecPlus_000764
  • rac-erythro Methylphenidate Hydrochloride
  • s1904

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC973
  • CAS-70356-09-1
  • UNII-G63QQF2NOX
  • AKOS015838120
  • DTXSID9044829
  • CHEMBL1200522
  • CHEBI:134751
  • Tox21_111427
  • Tox21_202796
  • Tox21_111427_1
  • EINECS 274-581-6
  • SPBio_001845
  • SCHEMBL15650
  • Spectrum_001715
  • Spectrum2_001663
  • Spectrum3_000990
  • Spectrum4_001116
  • Spectrum5_001358

Physico-Chemical properties

IUPAC name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Molecular formulaC20H22O3
Molecular weight310.387
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity92.11
LogP4.4
Topological polar surface area43.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.