2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid

C17H21ClO3 — CID 146004335

IUPAC2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCc1ccc(Cl)cc1C(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H21ClO3/c1-12-5-6-13(18)9-14(12)15(19)10-17(11-16(20)21)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyZQMCJZCMJWRKFH-UHFFFAOYSA-N
MW308.80 g/mol
LogP4.65
Rot. Bonds5

About 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 146004335) has the molecular formula C17H21ClO3 and a molecular weight of 308.80 g/mol. Its IUPAC name is 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID146004335
Molecular FormulaC17H21ClO3
Molecular Weight308.80 g/mol
Exact Mass308.12
IUPAC Name2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCc1ccc(Cl)cc1C(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H21ClO3/c1-12-5-6-13(18)9-14(12)15(19)10-17(11-16(20)21)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyZQMCJZCMJWRKFH-UHFFFAOYSA-N
XLogP4.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 63496419
2-[1-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004327
2-[1-[2-[2-(2,5-dichlorobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexyl]acetic acid
CID 31617015
2-[1-[2-(4-fluoro-2-methylphenyl)-2-oxoethyl]cyclopentyl]acetic acid
CID 146004474
2-[1-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]cyclopentyl]acetic acid
CID 105349518
2-[1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 61270248
2-[1-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165285
2-[1-[2-(5-chloro-2-hydroxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 18877711
5-chloro-N-[1-(chloromethyl)cyclopentyl]-2-methylbenzamide
CID 82891196
2-[1-[2-(2-bromo-5-chloroanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 81260207
N-[1-(aminomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82883175
N-[1-(bromomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82890509

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid (CID 146004335) is 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid is Cc1ccc(Cl)cc1C(=O)CC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is ZQMCJZCMJWRKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-12-5-6-13(18)9-14(12)15(19)10-17(11-16(20)21)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 308.80 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146004335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).