ChemFOnt: Showing chemical card for 5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134367)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:39 UTC

Chemfont ID

CFc000134367

Molecule Identification

Common Name

5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

Definition

SCHEMBL1663952 belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on SCHEMBL1663952.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁NO₄

Average Molecular Weight

387.435

Monoisotopic Molecular Weight

387.14705816

IUPAC Name

5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

Traditional Name

5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C24H21NO4/c1-3-29-24(28)20-16(2)25-22(18-12-8-5-9-13-18)21(23(26)27)19(20)15-14-17-10-6-4-7-11-17/h4-13,19,25H,3H2,1-2H3,(H,26,27)

InChI Key

AHPSLFGVTHYNRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydropyridine
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Carboxylic acid ester
Organoheterocyclic compound
Enamine
Azacycle
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.69	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.32 m³·mol⁻¹	ChemAxon
Polarizability	42.03 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0153959

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8843293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10667941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134367)

MOL for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D MOL for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D SDF for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D-SDF for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

PDB for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D PDB for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

SMILES for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

INCHI for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

Structure for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D Structure for CFc000134367 (5-(ethoxycarbonyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)