4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one

C20H19ClO2 — CID 67037040

IUPAC4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one
SMILESCC(=O)C1C(c2ccccc2)CC(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-13(22)20-18(14-5-3-2-4-6-14)11-17(23)12-19(20)15-7-9-16(21)10-8-15/h2-10,18-20H,11-12H2,1H3
InChIKeyJAMIWQXGAOKRPC-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.78
Rot. Bonds3

About 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one

4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one (PubChem CID 67037040) has the molecular formula C20H19ClO2 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one
PubChem CID67037040
Molecular FormulaC20H19ClO2
Molecular Weight326.82 g/mol
Exact Mass326.11
IUPAC Name4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one
SMILESCC(=O)C1C(c2ccccc2)CC(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-13(22)20-18(14-5-3-2-4-6-14)11-17(23)12-19(20)15-7-9-16(21)10-8-15/h2-10,18-20H,11-12H2,1H3
InChIKeyJAMIWQXGAOKRPC-UHFFFAOYSA-N
XLogP4.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one?
The IUPAC name of 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one (CID 67037040) is 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one.
What is the SMILES notation for 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one?
The canonical SMILES for 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one is CC(=O)C1C(c2ccccc2)CC(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one?
The InChIKey is JAMIWQXGAOKRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO2/c1-13(22)20-18(14-5-3-2-4-6-14)11-17(23)12-19(20)15-7-9-16(21)10-8-15/h2-10,18-20H,11-12H2,1H3.
What are the key properties of 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one?
4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one has a molecular weight of 326.82 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(4-chlorophenyl)-5-phenylcyclohexan-1-one is sourced from PubChem (CID 67037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).