ChemFOnt: Showing chemical card for 4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester (CFc000228430)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:19 UTC

Chemfont ID

CFc000228430

Molecule Identification

Common Name

4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester

Definition

4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester, also known as bay-R3401, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on 4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylate isopropyl ester	Generator
BAY-R3401	HMDB
BAY R3401	MeSH

Chemical Formula

C₂₀H₂₂ClNO₄

Average Molecular Weight

375.85

Monoisotopic Molecular Weight

375.1237359

IUPAC Name

propan-2-yl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate

Traditional Name

isopropyl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-4H,7H-furo[3,4-b]pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCN1C2=C(C(C3=CC=CC=C3Cl)C(C(=O)OC(C)C)=C1C)C(=O)OC2

InChI Identifier

InChI=1S/C20H22ClNO4/c1-5-22-12(4)16(20(24)26-11(2)3)17(13-8-6-7-9-14(13)21)18-15(22)10-25-19(18)23/h6-9,11,17H,5,10H2,1-4H3

InChI Key

NPUSXSOBPNHOPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Dihydropyridine
Aryl chloride
Aryl halide
2-furanone
Dicarboxylic acid or derivatives
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Enamine
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.46	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.14 m³·mol⁻¹	ChemAxon
Polarizability	38.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248895

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8018314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9842599

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester (CFc000228430)

MOL for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

3D MOL for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

3D SDF for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

3D-SDF for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

PDB for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

3D PDB for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

SMILES for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

INCHI for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

Structure for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)

3D Structure for CFc000228430 (4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester)