2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one

C22H24O3 — CID 591614

IUPAC2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C22H24O3/c1-25-18-13-11-17(12-14-18)22(24)15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)23/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3
InChIKeyAEPJJSIKAPYQBL-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.81
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one

2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one (PubChem CID 591614) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
PubChem CID591614
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C22H24O3/c1-25-18-13-11-17(12-14-18)22(24)15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)23/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3
InChIKeyAEPJJSIKAPYQBL-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The IUPAC name of 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one (CID 591614) is 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one is COc1ccc(C(=O)CC(c2ccccc2)C2CCCCC2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The InChIKey is AEPJJSIKAPYQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-25-18-13-11-17(12-14-18)22(24)15-20(16-7-3-2-4-8-16)19-9-5-6-10-21(19)23/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one has a molecular weight of 336.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).