ChemFOnt: Showing chemical card for 7-Phenyl-7-(3-pyridyl)-6-heptenoic acid (CFc000226821)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:23 UTC

Chemfont ID

CFc000226821

Molecule Identification

Common Name

7-Phenyl-7-(3-pyridyl)-6-heptenoic acid

Definition

7-Phenyl-7-(3-pyridyl)-6-heptenoic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 7-Phenyl-7-(3-pyridyl)-6-heptenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Phenyl-7-(3-pyridyl)-6-heptenoate	Generator

Chemical Formula

C₁₈H₁₉NO₂

Average Molecular Weight

281.355

Monoisotopic Molecular Weight

281.141578856

IUPAC Name

7-phenyl-7-(pyridin-4-yl)hept-6-enoic acid

Traditional Name

7-phenyl-7-(pyridin-4-yl)hept-6-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCC=C(C1=CC=CC=C1)C1=CC=NC=C1

InChI Identifier

InChI=1S/C18H19NO2/c20-18(21)10-6-2-5-9-17(15-7-3-1-4-8-15)16-11-13-19-14-12-16/h1,3-4,7-9,11-14H,2,5-6,10H2,(H,20,21)

InChI Key

LTONXWVJNJCULL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Pyridine
Unsaturated fatty acid
Fatty acid
Fatty acyl
Heteroaromatic compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	0.016 g/L	ALOGPS
logP	3.75	ALOGPS
logP	2.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	5.08	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	7	ChemAxon
Refractivity	92.88 m³·mol⁻¹	ChemAxon
Polarizability	31.39 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

HMDB0247285

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28703698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3086383

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Phenyl-7-(3-pyridyl)-6-heptenoic acid (CFc000226821)

MOL for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

3D MOL for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

3D SDF for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

3D-SDF for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

PDB for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

3D PDB for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

SMILES for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

INCHI for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

Structure for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)

3D Structure for CFc000226821 (7-Phenyl-7-(3-pyridyl)-6-heptenoic acid)