ChemFOnt: Showing chemical card for 3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid (CFc000224838)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:41 UTC

Chemfont ID

CFc000224838

Molecule Identification

Common Name

3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid

Definition

3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic 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 3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoate	Generator
3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoate	Generator

Chemical Formula

C₁₃H₁₂N₂O₂

Average Molecular Weight

228.251

Monoisotopic Molecular Weight

228.089877634

IUPAC Name

3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid

Traditional Name

ozagrel

CAS Registry Number

Not Available

SMILES

OC(=O)C=CC1=CC=C(CN2C=CN=C2)C=C1

InChI Identifier

InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)

InChI Key

SHZKQBHERIJWAO-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
Imidazolyl carboxylic acid derivative
Styrene
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	0.42 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.41	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.52 m³·mol⁻¹	ChemAxon
Polarizability	23.89 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

HMDB0256026

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4646

PDB ID

Not Available

ChEBI ID

92359

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid (CFc000224838)

MOL for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

3D MOL for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

3D SDF for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

3D-SDF for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

PDB for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

3D PDB for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

SMILES for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

INCHI for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

Structure for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)

3D Structure for CFc000224838 (3-[4-(1-Imidazolylmethyl)phenyl]-2-propenoic acid)