[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate

C29H30O3 — CID 15833965

IUPAC[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
SMILESCC(C)(c1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@@H]1OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H30O3/c1-29(2,24-19-17-22(18-20-24)21-11-5-3-6-12-21)25-15-9-10-16-26(25)32-28(31)27(30)23-13-7-4-8-14-23/h3-8,11-14,17-20,25-26H,9-10,15-16H2,1-2H3/t25-,26-/m0/s1
InChIKeyZZJBWAHWFWTTLK-UIOOFZCWSA-N
MW426.56 g/mol
LogP6.62
Rot. Bonds6

About [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate

[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate (PubChem CID 15833965) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
PubChem CID15833965
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
SMILESCC(C)(c1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@@H]1OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H30O3/c1-29(2,24-19-17-22(18-20-24)21-11-5-3-6-12-21)25-15-9-10-16-26(25)32-28(31)27(30)23-13-7-4-8-14-23/h3-8,11-14,17-20,25-26H,9-10,15-16H2,1-2H3/t25-,26-/m0/s1
InChIKeyZZJBWAHWFWTTLK-UIOOFZCWSA-N
XLogP6.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 11343194
CID 11343194
lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate
CID 11559809
[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate
CID 100989331
[2-(2-phenylpropan-2-yl)cyclohexyl] (2R,4S)-2-[dimethyl(phenyl)silyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101206922
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
CID 101333229
[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate
CID 11101308
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
CID 117071026
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
CID 10319350
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate (CID 15833965) is [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate is CC(C)(c1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@@H]1OC(=O)C(=O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate?
The InChIKey is ZZJBWAHWFWTTLK-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H30O3/c1-29(2,24-19-17-22(18-20-24)21-11-5-3-6-12-21)25-15-9-10-16-26(25)32-28(31)27(30)23-13-7-4-8-14-23/h3-8,11-14,17-20,25-26H,9-10,15-16H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate?
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate has a molecular weight of 426.56 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 15833965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).