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

C22H24O2 — CID 56839839

IUPAC(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
SMILESCc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C22H24O2/c1-16-11-13-17(14-12-16)20(19-9-5-6-10-21(19)23)15-22(24)18-7-3-2-4-8-18/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3/t19-,20+/m0/s1
InChIKeyMJRASALQHLUNPS-VQTJNVASSA-N
MW320.43 g/mol
LogP5.11
Rot. Bonds5

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

(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one (PubChem CID 56839839) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
PubChem CID56839839
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
SMILESCc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C22H24O2/c1-16-11-13-17(14-12-16)20(19-9-5-6-10-21(19)23)15-22(24)18-7-3-2-4-8-18/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3/t19-,20+/m0/s1
InChIKeyMJRASALQHLUNPS-VQTJNVASSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
CID 4711478
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
CID 102426284
4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
CID 11267199
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid
CID 18800803
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one (CID 56839839) is (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one is Cc1ccc([C@@H](CC(=O)c2ccccc2)[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one?
The InChIKey is MJRASALQHLUNPS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24O2/c1-16-11-13-17(14-12-16)20(19-9-5-6-10-21(19)23)15-22(24)18-7-3-2-4-8-18/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one?
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one has a molecular weight of 320.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 56839839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).