What is the molecular formula of 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester?

2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester has a molecular formula of C22H20O6

2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester

Q: What is the InChI Key of 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester molecule?

The InChI Key of 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester is: UDVMGXRICNZHCQ-UHFFFAOYSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester?

The molecule 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester presents a molecular formula of C22H20O6 and its IUPAC name is prop-2-enyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxidanylidene-chromen-7-yl]oxyethanoate.

3D structure

Cartesian coordinates

Geometry of 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester UDVMGXRICNZHCQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester

Molecule descriptors

IUPAC name	2-[2-keto-3-(4-methoxyphenyl)-4-methyl-chromen-7-yl]oxyacetic acid allyl ester
InChI code	InChI=1S/C22H20O6/c1-4-11-26-20(23)13-27-17-9-10-18-14(2)21(22(24)28-19(18)12-17)15-5-7-16(25-3)8-6-15/h4-10,12H,1,11,13H2,2-3H3
InChI Key	UDVMGXRICNZHCQ-UHFFFAOYSA-N
SMILES	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)OCC=C)C3=CC=C(C=C3)OC

Physico-Chemical properties

IUPAC name	prop-2-enyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxidanylidene-chromen-7-yl]oxyethanoate
Molecular formula	C22H20O6
Molecular weight	380.4
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	4
Topological polar surface area	71.1

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

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.