ChemFOnt: Showing chemical card for (S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid (CFc000232847)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:22 UTC

Chemfont ID

CFc000232847

Molecule Identification

Common Name

(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid

Definition

2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. Based on a literature review very few articles have been published on 2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetate	Generator
Indanyloxyacetate 94	Generator
(2-Cyclopentyl-6,7-dichloro-2-methyl-1-oxo-5-indanyloxy)acetic acid	MeSH
2-((2-Cyclopentyl-6,7-dichloro-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)oxy)acetic acid	MeSH
IAA 94	MeSH
IAA-94	MeSH
MK 473, (+)-Isomer	MeSH
MK 473, (+-)-Isomer	MeSH
MK 473, (-)-Isomer	MeSH
MK 473, Sodium salt	MeSH
MK 473, Sodium salt, (+)-isomer	MeSH
MK 473, Sodium salt, (-)-isomer	MeSH
Indanyloxyacetic acid	MeSH

Chemical Formula

C₁₇H₁₈Cl₂O₄

Average Molecular Weight

357.23

Monoisotopic Molecular Weight

356.0582145

IUPAC Name

2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid

Traditional Name

[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

CC1(CC2=CC(OCC(O)=O)=C(Cl)C(Cl)=C2C1=O)C1CCCC1

InChI Identifier

InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)

InChI Key

RNOJGTHBMJBOSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxyacetate
Indanone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Aryl chloride
Aryl halide
Vinylogous halide
Ketone
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organochloride
Hydrocarbon derivative
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0015 g/L	ALOGPS
logP	4.64	ALOGPS
logP	4.62	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.51 m³·mol⁻¹	ChemAxon
Polarizability	35.51 Å³	ChemAxon
Number of Rings	3	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

HMDB0257080

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3667

PDB ID

O7Z

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid (CFc000232847)

MOL for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

3D MOL for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

3D SDF for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

3D-SDF for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

PDB for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

3D PDB for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

SMILES for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

INCHI for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

Structure for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)

3D Structure for CFc000232847 ((S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid)