(E)-2-hydroxydoxepin

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

What is the (E)-2-hydroxydoxepin?

The molecule (E)-2-hydroxydoxepin presents a molecular formula of C19H21NO2 and its IUPAC name is (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol.

E-2-hydroxydoxepin is a molecule that has a wide variety of uses. It is an organic compound that lies as a phenol. This means that it has a hydroxyl group (-OH) attached to a benzene ring. The molecule is a white solid at room temperature and is soluble in water..

E-2-hydroxydoxepin has a number of uses in the medical and scientific community. It is used as a reagent in the synthesis of other organic compounds. It is also used as a starting material in the manufacture of a number of pharmaceuticals. In addition, E-2-hydroxydoxepin is used as a research tool to study the effects of certain drugs on the brain..

The wide variety of uses for E-2-hydroxydoxepin is due to its unique chemical structure. The molecule has a number of different functional groups that give it a variety of properties. The phenol group makes the molecule an acidic compound. This means that it can react with other molecules to form new compounds. The hydroxyl group gives the molecule the ability to dissolve in water. The benzene ring gives the molecule stability and prevents it from breaking down in the body..

The wide variety of uses for E-2-hydroxydoxepin makes it a valuable molecule for both the medical and scientific community..

3D structure

Cartesian coordinates

Geometry of (E)-2-hydroxydoxepin in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

(E)-2-hydroxydoxepin GRQPGTWGEQWMMM-IUXPMGMMSA-N chemical compound 2D structure molecule svg
(E)-2-hydroxydoxepin

 

Molecule descriptors

 
IUPAC name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol
InChI codeInChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-
InChI KeyGRQPGTWGEQWMMM-IUXPMGMMSA-N
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(O)cc21

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.

  • (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol
  • (E)-2-hydroxydoxepin

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • DTXSID601344722
  • CHEBI:168802
  • SCHEMBL2213033
  • SCHEMBL2213039

Physico-Chemical properties

IUPAC name(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol
Molecular formulaC19H21NO2
Molecular weight295.376
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity89.70
LogP3.7
Topological polar surface area32.7

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.