ChemFOnt: Showing chemical card for 2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester (CFc000235027)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:23 UTC

Chemfont ID

CFc000235027

Molecule Identification

Common Name

2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester

Definition

2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate dimethyl ester	Generator
3,5-Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid	HMDB

Chemical Formula

C₁₇H₁₈N₂O₆

Average Molecular Weight

346.339

Monoisotopic Molecular Weight

346.116486308

IUPAC Name

3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(C2=CC=CC=C2[N+]([O-])=O)C(C(=O)OC)=C(C)N=C1C

InChI Identifier

InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3

InChI Key

OSUCQKNXQBPLDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Nitrobenzene
Dihydropyridinecarboxylic acid derivative
Nitroaromatic compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
C-nitro compound
Carboxylic acid ester
Ketimine
Organic nitro compound
Azacycle
Organic oxoazanium
Carboxylic acid derivative
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.026 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	17.94	ChemAxon
pKa (Strongest Basic)	3.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.35 m³·mol⁻¹	ChemAxon
Polarizability	33.83 Å³	ChemAxon
Number of Rings	2	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

HMDB0255502

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34895279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54167661

PDB ID

Not Available

ChEBI ID

94357

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester (CFc000235027)

MOL for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

3D MOL for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

3D SDF for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

3D-SDF for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

PDB for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

3D PDB for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

SMILES for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

INCHI for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

Structure for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)

3D Structure for CFc000235027 (2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester)