2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone

C21H22O2 — CID 11289756

IUPAC2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
SMILESO=C(C[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c22-20(16-9-3-1-4-10-16)15-18-13-7-8-14-19(18)21(23)17-11-5-2-6-12-17/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1
InChIKeyQGVGJFFMNAOJGB-RBUKOAKNSA-N
MW306.41 g/mol
LogP4.95
Rot. Bonds5

About 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone

2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone (PubChem CID 11289756) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
PubChem CID11289756
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
SMILESO=C(C[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c22-20(16-9-3-1-4-10-16)15-18-13-7-8-14-19(18)21(23)17-11-5-2-6-12-17/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1
InChIKeyQGVGJFFMNAOJGB-RBUKOAKNSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-(2-ethynylcyclohexyl)-1-phenylethanone
CID 163207268
cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
CID 131848783
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704
cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 90476300
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411634
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
2-benzoylcyclohexane-1-carbaldehyde
CID 174762479
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866
(2-chlorocyclohexyl)-phenylmethanone
CID 15563657

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone?
The IUPAC name of 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone (CID 11289756) is 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone.
What is the SMILES notation for 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone?
The canonical SMILES for 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone is O=C(C[C@@H]1CCCC[C@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone?
The InChIKey is QGVGJFFMNAOJGB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22O2/c22-20(16-9-3-1-4-10-16)15-18-13-7-8-14-19(18)21(23)17-11-5-2-6-12-17/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone?
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone has a molecular weight of 306.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone is sourced from PubChem (CID 11289756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).