ChemFOnt: Showing chemical card for {3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid (CFc000233297)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:12 UTC

Chemfont ID

CFc000233297

Molecule Identification

Common Name

{3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid

Definition

KB-141, also known as KB141 CPD, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on KB-141.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
KB141 CPD	MeSH
2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetate	Generator

Chemical Formula

C₁₇H₁₆Cl₂O₄

Average Molecular Weight

355.213

Monoisotopic Molecular Weight

354.042564414

IUPAC Name

2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid

Traditional Name

[3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(OC2=C(Cl)C=C(CC(O)=O)C=C2Cl)=CC=C1O

InChI Identifier

InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

InChI Key

OZYQIQVPUZANTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Cumene
Phenylpropane
Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Chlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aryl halide
Aryl chloride
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Organic oxide
Organic oxygen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0032 g/L	ALOGPS
logP	4.88	ALOGPS
logP	5.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.39 m³·mol⁻¹	ChemAxon
Polarizability	34.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0253771

DrugBank ID

DB03176

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8039143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9863447

PDB ID

IH5

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid (CFc000233297)

MOL for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

3D MOL for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

3D SDF for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

3D-SDF for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

PDB for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

3D PDB for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

SMILES for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

INCHI for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

Structure for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)

3D Structure for CFc000233297 ({3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid)