ChemFOnt: Showing chemical card for 2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid (CFc000230100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:22 UTC

Chemfont ID

CFc000230100

Molecule Identification

Common Name

2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-{4-[(pyridin-3-yl)methyl]phenyl}prop-2-enoate	Generator
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate	Generator

Chemical Formula

C₁₆H₁₅NO₂

Average Molecular Weight

253.301

Monoisotopic Molecular Weight

253.110278727

IUPAC Name

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

Traditional Name

2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(=CC1=CC=C(CC2=CN=CC=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H15NO2/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15/h2-9,11H,10H2,1H3,(H,18,19)

InChI Key

XMXMKWBRPQAPEB-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
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.066 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.43	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	5.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75 m³·mol⁻¹	ChemAxon
Polarizability	27.63 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

HMDB0255927

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23353063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid (CFc000230100)

MOL for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

3D MOL for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

3D SDF for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

3D-SDF for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

PDB for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

3D PDB for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

SMILES for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

INCHI for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

Structure for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)

3D Structure for CFc000230100 (2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid)