4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester

Q: What is the InChI Key of 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester molecule?

The InChI Key of 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester is: KEZKCNMRCUKZGT-UHFFFAOYSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester?

The molecule 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester presents a molecular formula of C21H29NO5 and its IUPAC name is dibutyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

3D structure

Cartesian coordinates

Geometry of 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester KEZKCNMRCUKZGT-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester

Molecule descriptors

IUPAC name	4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dibutyl ester
InChI code	InChI=1S/C21H29NO5/c1-5-7-11-26-20(23)17-14(3)22-15(4)18(21(24)27-12-8-6-2)19(17)16-10-9-13-25-16/h9-10,13,19,22H,5-8,11-12H2,1-4H3
InChI Key	KEZKCNMRCUKZGT-UHFFFAOYSA-N
SMILES	CCCCOC(=O)C1=C(NC(=C(C1C2=CC=CO2)C(=O)OCCCC)C)C

Physico-Chemical properties

IUPAC name	dibutyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Molecular formula	C21H29NO5
Molecular weight	375.5
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	4.2
Topological polar surface area	77.8

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.