ChemFOnt: Showing chemical card for 5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134380)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:40 UTC

Chemfont ID

CFc000134380

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(Ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylate	Generator

Chemical Formula

C₂₄H₂₁NO₅

Average Molecular Weight

403.434

Monoisotopic Molecular Weight

403.14197278

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H21NO5/c1-2-30-24(29)20-18(14-13-16-9-5-3-6-10-16)21(23(27)28)22(25-19(20)15-26)17-11-7-4-8-12-17/h3-12,18,25-26H,2,15H2,1H3,(H,27,28)

InChI Key

XTWZLNNPSHFHPV-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
Benzenoid
Hydropyridine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Enamine
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	0.01 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.65	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.86 m³·mol⁻¹	ChemAxon
Polarizability	43.09 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

HMDB0153972

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134380)

MOL for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D MOL for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D SDF for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D-SDF for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

PDB for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D PDB for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

SMILES for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

INCHI for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

Structure for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D Structure for CFc000134380 (5-(ethoxycarbonyl)-6-(hydroxymethyl)-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)