What is the molecular formula of (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester?

(E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester has a molecular formula of C20H18N2O3

(E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester

Q: What is the InChI Key of (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester molecule?

The InChI Key of (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester is: RAPKNJIWMSBCFY-VAWYXSNFSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester?

The molecule (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester presents a molecular formula of C20H18N2O3 and its IUPAC name is 2-(2-methyl-4-oxidanylidene-quinazolin-3-yl)ethyl (E)-3-phenylprop-2-enoate.

3D structure

Cartesian coordinates

Geometry of (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester RAPKNJIWMSBCFY-VAWYXSNFSA-N chemical compound 2D structure molecule svg — (E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester

Molecule descriptors

IUPAC name	(E)-3-phenylacrylic acid 2-(4-keto-2-methyl-quinazolin-3-yl)ethyl ester
InChI code	InChI=1S/C20H18N2O3/c1-15-21-18-10-6-5-9-17(18)20(24)22(15)13-14-25-19(23)12-11-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3/b12-11+
InChI Key	RAPKNJIWMSBCFY-VAWYXSNFSA-N
SMILES	CC1=NC2=CC=CC=C2C(=O)N1CCOC(=O)/C=C/C3=CC=CC=C3

Physico-Chemical properties

IUPAC name	2-(2-methyl-4-oxidanylidene-quinazolin-3-yl)ethyl (E)-3-phenylprop-2-enoate
Molecular formula	C20H18N2O3
Molecular weight	334.4
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	2.8
Topological polar surface area	59

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.