[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate

C25H24O3 — CID 100989331

IUPAC[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@@H]1CCCC[C@H]1Cc1cccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H24O3/c26-24(19-10-2-1-3-11-19)25(27)28-23-16-7-5-12-21(23)17-20-14-8-13-18-9-4-6-15-22(18)20/h1-4,6,8-11,13-15,21,23H,5,7,12,16-17H2/t21-,23+/m0/s1
InChIKeyQHIIOCYBGCOLJK-JTHBVZDNSA-N
MW372.46 g/mol
LogP5.37
Rot. Bonds5

About [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate

[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate (PubChem CID 100989331) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate
PubChem CID100989331
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Name[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate
SMILESO=C(O[C@@H]1CCCC[C@H]1Cc1cccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H24O3/c26-24(19-10-2-1-3-11-19)25(27)28-23-16-7-5-12-21(23)17-20-14-8-13-18-9-4-6-15-22(18)20/h1-4,6,8-11,13-15,21,23H,5,7,12,16-17H2/t21-,23+/m0/s1
InChIKeyQHIIOCYBGCOLJK-JTHBVZDNSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.37
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

1-[(2-methylcyclohexyl)methyl]naphthalene
CID 91507555
[(2S)-2-morpholin-4-ylcyclohexyl] 2-naphthalen-1-ylacetate
CID 59981697
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
[(1-amino-2-naphthalen-1-ylethylidene)amino] cyclohexanecarboxylate
CID 3815100
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471
(2R)-2-(2-naphthalen-1-ylethoxy)cyclohexan-1-ol
CID 71158995
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate (CID 100989331) is [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate is O=C(O[C@@H]1CCCC[C@H]1Cc1cccc2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate?
The InChIKey is QHIIOCYBGCOLJK-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H24O3/c26-24(19-10-2-1-3-11-19)25(27)28-23-16-7-5-12-21(23)17-20-14-8-13-18-9-4-6-15-22(18)20/h1-4,6,8-11,13-15,21,23H,5,7,12,16-17H2/t21-,23+/m0/s1.
What are the key properties of [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate?
[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate has a molecular weight of 372.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 100989331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).