(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one

C21H21ClO2 — CID 102230840

IUPAC(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@H]1CCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClO2/c22-17-10-6-9-16(13-17)21(24)14-19(15-7-2-1-3-8-15)18-11-4-5-12-20(18)23/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyZFTFRPWZSIFIPG-OALUTQOASA-N
MW340.85 g/mol
LogP5.46
Rot. Bonds5

About (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one

(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one (PubChem CID 102230840) has the molecular formula C21H21ClO2 and a molecular weight of 340.85 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
PubChem CID102230840
Molecular FormulaC21H21ClO2
Molecular Weight340.85 g/mol
Exact Mass340.12
IUPAC Name(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
SMILESO=C(C[C@@H](c1ccccc1)[C@@H]1CCCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClO2/c22-17-10-6-9-16(13-17)21(24)14-19(15-7-2-1-3-8-15)18-11-4-5-12-20(18)23/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyZFTFRPWZSIFIPG-OALUTQOASA-N
XLogP5.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
CID 4711478
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 66759629
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
CID 102426284
ethyl N-[(R)-(3-chlorophenyl)-[(1R)-2-oxocycloheptyl]methyl]carbamate
CID 1481391
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
1-(3-chlorophenyl)-2-cyclohexylsulfinylethanone
CID 64640953
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
CID 11267199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one (CID 102230840) is (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one is O=C(C[C@@H](c1ccccc1)[C@@H]1CCCCC1=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
The InChIKey is ZFTFRPWZSIFIPG-OALUTQOASA-N. The full InChI is InChI=1S/C21H21ClO2/c22-17-10-6-9-16(13-17)21(24)14-19(15-7-2-1-3-8-15)18-11-4-5-12-20(18)23/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one?
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one has a molecular weight of 340.85 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 102230840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).