ChemFOnt: Showing chemical card for 5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134368)

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

CFc000134368

Molecule Identification

Common Name

5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

Definition

SCHEMBL4287831 belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review very few articles have been published on SCHEMBL4287831.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₂₃NO₄

Average Molecular Weight

449.506

Monoisotopic Molecular Weight

449.162708225

IUPAC Name

5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

Traditional Name

5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(C#CC2=CC=CC=C2)C(C(=O)OCC2=CC=CC=C2)=C(N1)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C29H23NO4/c1-20-25(28(31)32)24(18-17-21-11-5-2-6-12-21)26(27(30-20)23-15-9-4-10-16-23)29(33)34-19-22-13-7-3-8-14-22/h2-16,24,30H,19H2,1H3,(H,31,32)

InChI Key

JTRVHXPFNGAWSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Benzyloxycarbonyl
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydropyridine
Benzenoid
Enoate ester
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Organoheterocyclic compound
Azacycle
Secondary amine
Enamine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organooxygen compound
Organopnictogen compound
Organic oxide
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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	0.0024 g/L	ALOGPS
logP	5.09	ALOGPS
logP	5.06	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.13	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	8	ChemAxon
Refractivity	130.18 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153960

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

68988149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid (CFc000134368)

MOL for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D MOL for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D SDF for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D-SDF for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

PDB for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D PDB for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

SMILES for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

INCHI for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

Structure for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)

3D Structure for CFc000134368 (5-[(benzyloxy)carbonyl]-2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3-carboxylic acid)