ChemFOnt: Showing chemical card for 4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CFc000226211)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:16 UTC

Chemfont ID

CFc000226211

Molecule Identification

Common Name

4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

Definition

4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate	Generator

Chemical Formula

C₁₂H₁₁ClN₂O₃

Average Molecular Weight

266.68

Monoisotopic Molecular Weight

266.0458199

IUPAC Name

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

Traditional Name

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC1=NC(=NO1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)

InChI Key

ROMPPAWVATWIKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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	0.22 g/L	ALOGPS
logP	2.29	ALOGPS
logP	3.14	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.82 m³·mol⁻¹	ChemAxon
Polarizability	26.67 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

HMDB0246675

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

638697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

731146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CFc000226211)

MOL for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

3D MOL for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

3D SDF for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

3D-SDF for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

PDB for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

3D PDB for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

SMILES for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

INCHI for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

Structure for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)

3D Structure for CFc000226211 (4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid)