2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C24H27NO2 — CID 135416798

IUPAC2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C24H27NO2/c1-24(2)16-20(25-14-13-18-9-5-3-6-10-18)23(22(27)17-24)21(26)15-19-11-7-4-8-12-19/h3-12,26H,13-17H2,1-2H3/b23-21?,25-20+
InChIKeyUPSMDXTWPWIEGZ-QGOCBHNSSA-N
MW361.48 g/mol
LogP5.11
Rot. Bonds5

About 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135416798) has the molecular formula C24H27NO2 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135416798
Molecular FormulaC24H27NO2
Molecular Weight361.48 g/mol
Exact Mass361.20
IUPAC Name2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C24H27NO2/c1-24(2)16-20(25-14-13-18-9-5-3-6-10-18)23(22(27)17-24)21(26)15-19-11-7-4-8-12-19/h3-12,26H,13-17H2,1-2H3/b23-21?,25-20+
InChIKeyUPSMDXTWPWIEGZ-QGOCBHNSSA-N
XLogP5.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135416798) is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is UPSMDXTWPWIEGZ-QGOCBHNSSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24(2)16-20(25-14-13-18-9-5-3-6-10-18)23(22(27)17-24)21(26)15-19-11-7-4-8-12-19/h3-12,26H,13-17H2,1-2H3/b23-21?,25-20+.
What are the key properties of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 361.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).