[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate

C24H27ClO3 — CID 70615917

IUPAC[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate
SMILESCC(=O)CC(COC(=O)c1ccccc1)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H27ClO3/c1-17(26)14-21(16-28-24(27)19-10-6-3-7-11-19)20-12-13-22(23(25)15-20)18-8-4-2-5-9-18/h3,6-7,10-13,15,18,21H,2,4-5,8-9,14,16H2,1H3
InChIKeyIUHIQRUWAJSPHD-UHFFFAOYSA-N
MW398.93 g/mol
LogP6.31
Rot. Bonds7

About [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate

[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate (PubChem CID 70615917) has the molecular formula C24H27ClO3 and a molecular weight of 398.93 g/mol. Its IUPAC name is [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate
PubChem CID70615917
Molecular FormulaC24H27ClO3
Molecular Weight398.93 g/mol
Exact Mass398.16
IUPAC Name[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate
SMILESCC(=O)CC(COC(=O)c1ccccc1)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C24H27ClO3/c1-17(26)14-21(16-28-24(27)19-10-6-3-7-11-19)20-12-13-22(23(25)15-20)18-8-4-2-5-9-18/h3,6-7,10-13,15,18,21H,2,4-5,8-9,14,16H2,1H3
InChIKeyIUHIQRUWAJSPHD-UHFFFAOYSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
CID 70611262
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
CID 54488242
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
2-chloro-1-cyclohexyl-4-prop-1-en-2-ylbenzene
CID 154158818
2-[N-[(2S)-2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid
CID 98091345
2-[N-[2-(3-chloro-4-cyclohexylphenyl)propanoyl]-3-(trifluoromethyl)anilino]benzoic acid
CID 45117725
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
(2-benzoyloxy-6-cyclohexyl-3-propan-2-ylphenyl) benzoate
CID 67424702
1-chloro-2-cyclohexylbenzene;pentan-3-one
CID 174383275
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate?
The IUPAC name of [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate (CID 70615917) is [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate?
The canonical SMILES for [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate is CC(=O)CC(COC(=O)c1ccccc1)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate?
The InChIKey is IUHIQRUWAJSPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO3/c1-17(26)14-21(16-28-24(27)19-10-6-3-7-11-19)20-12-13-22(23(25)15-20)18-8-4-2-5-9-18/h3,6-7,10-13,15,18,21H,2,4-5,8-9,14,16H2,1H3.
What are the key properties of [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate?
[2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate has a molecular weight of 398.93 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyclohexylphenyl)-4-oxopentyl] benzoate is sourced from PubChem (CID 70615917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).