ChemFOnt: Showing chemical card for 2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid (CFc000224471)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:59 UTC

Chemfont ID

CFc000224471

Molecule Identification

Common Name

2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid

Definition

2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid, also known as 4-CPHOC, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylate	Generator
4-CPHOC	HMDB

Chemical Formula

C₁₅H₁₉ClO₄

Average Molecular Weight

298.76

Monoisotopic Molecular Weight

298.0971868

IUPAC Name

2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylic acid

Traditional Name

2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CCCCCCOC2=CC=C(Cl)C=C2)CO1

InChI Identifier

InChI=1S/C15H19ClO4/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18/h5-8H,1-4,9-11H2,(H,17,18)

InChI Key

NWSIRTXVYBEURF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Medium-chain fatty acid
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxide
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	0.014 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.88	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	75.51 m³·mol⁻¹	ChemAxon
Polarizability	31.62 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

HMDB0244935

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1231

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid (CFc000224471)

MOL for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

3D MOL for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

3D SDF for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

3D-SDF for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

PDB for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

3D PDB for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

SMILES for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

INCHI for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

Structure for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)

3D Structure for CFc000224471 (2-[6-(4-Chlorophenoxy)hexyl]oxirane-2-carboxylic acid)