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

C21H22O2 — CID 15890035

IUPAC2-[(1R,2S)-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+/m1/s1
InChIKeyQGVGJFFMNAOJGB-MOPGFXCFSA-N
MW306.41 g/mol
LogP4.95
Rot. Bonds5

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

2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone (PubChem CID 15890035) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
PubChem CID15890035
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-[(1R,2S)-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+/m1/s1
InChIKeyQGVGJFFMNAOJGB-MOPGFXCFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone?
The IUPAC name of 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone (CID 15890035) is 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone.
What is the SMILES notation for 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone?
The canonical SMILES for 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone is O=C(C[C@H]1CCCC[C@@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone?
The InChIKey is QGVGJFFMNAOJGB-MOPGFXCFSA-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+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone?
2-[(1R,2S)-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-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone is sourced from PubChem (CID 15890035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).