(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid

C20H20O3 — CID 101034358

IUPAC(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](c2ccccc2)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c21-19(15-9-5-2-6-10-15)18-13-16(11-12-17(18)20(22)23)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyXQODXEQFGZFKRN-BZSNNMDCSA-N
MW308.38 g/mol
LogP4.15
Rot. Bonds4

About (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid

(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid (PubChem CID 101034358) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
PubChem CID101034358
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](c2ccccc2)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c21-19(15-9-5-2-6-10-15)18-13-16(11-12-17(18)20(22)23)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyXQODXEQFGZFKRN-BZSNNMDCSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
2-(4-cyclohexylbenzoyl)cyclopropane-1-carboxylic acid
CID 23458492
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
3-benzoyl-2-phenylbicyclo[3.3.1]nonan-9-one
CID 13397546
1-[(1S,2R,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102181829
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
2-(diethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 63068055
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid (CID 101034358) is (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid is O=C(O)[C@H]1CC[C@H](c2ccccc2)C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid?
The InChIKey is XQODXEQFGZFKRN-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H20O3/c21-19(15-9-5-2-6-10-15)18-13-16(11-12-17(18)20(22)23)14-7-3-1-4-8-14/h1-10,16-18H,11-13H2,(H,22,23)/t16-,17-,18-/m0/s1.
What are the key properties of (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid?
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 101034358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).