2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid

C20H20O4 — CID 78068369

IUPAC2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20O4/c21-19(17-8-4-5-9-18(17)20(22)23)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,22,23)
InChIKeyJLXOVQLWKAGPGX-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.55
Rot. Bonds5

About 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid

2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 78068369) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
PubChem CID78068369
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20O4/c21-19(17-8-4-5-9-18(17)20(22)23)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,22,23)
InChIKeyJLXOVQLWKAGPGX-UHFFFAOYSA-N
XLogP4.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
oxiran-2-yl-(4-phenoxyphenyl)methanone
CID 116826428
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
2-benzoylcyclohexane-1-carbonyl chloride
CID 22288669
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid (CID 78068369) is 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is JLXOVQLWKAGPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c21-19(17-8-4-5-9-18(17)20(22)23)14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,22,23).
What are the key properties of 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid?
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78068369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).