1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone

C29H28O — CID 25270693

IUPAC1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C)=C(C=C(c2ccccc2)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28O/c1-21-18-19-26(22(2)30)29(25-16-10-5-11-17-25)27(21)20-28(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,26,29H,18-19H2,1-2H3/t26-,29+/m0/s1
InChIKeyCIESMIBLMKZJEK-LITSAYRRSA-N
MW392.54 g/mol
LogP7.22
Rot. Bonds5

About 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone

1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone (PubChem CID 25270693) has the molecular formula C29H28O and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone
PubChem CID25270693
Molecular FormulaC29H28O
Molecular Weight392.54 g/mol
Exact Mass392.21
IUPAC Name1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C)=C(C=C(c2ccccc2)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H28O/c1-21-18-19-26(22(2)30)29(25-16-10-5-11-17-25)27(21)20-28(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,26,29H,18-19H2,1-2H3/t26-,29+/m0/s1
InChIKeyCIESMIBLMKZJEK-LITSAYRRSA-N
XLogP7.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone with MolForge

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Related Compounds

(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 25270689
(1R,2R)-4-methyl-2-phenylcyclohex-3-ene-1,3-dicarbaldehyde
CID 102406673
(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene
CID 164665856
1-[(1S,2R,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102181829
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
4-benzoyl-3-phenylcyclohexan-1-one
CID 14273389
1-[(4S)-5-acetyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 6940347
1-[3-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 121493701

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone (CID 25270693) is 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CCC(C)=C(C=C(c2ccccc2)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone?
The InChIKey is CIESMIBLMKZJEK-LITSAYRRSA-N. The full InChI is InChI=1S/C29H28O/c1-21-18-19-26(22(2)30)29(25-16-10-5-11-17-25)27(21)20-28(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,20,26,29H,18-19H2,1-2H3/t26-,29+/m0/s1.
What are the key properties of 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone?
1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone has a molecular weight of 392.54 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 25270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).