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

C24H27NO2 — CID 135447560

IUPAC(2E)-2-(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-IPLJJUFVSA-N
MW361.48 g/mol
LogP5.11
Rot. Bonds5

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

(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135447560) has the molecular formula C24H27NO2 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135447560
Molecular FormulaC24H27NO2
Molecular Weight361.48 g/mol
Exact Mass361.20
IUPAC Name(2E)-2-(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-IPLJJUFVSA-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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Related Compounds

5,5-dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)cyclohexane-1,3-dione
CID 135403988
3-Butyryl-6,6-dimethyl-2-oxo-4-phenethylamino-cyclohex-3-enecarboxylic acid methyl ester
CID 135423511
5-Phenyl-2-{[(2-phenylethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135433264
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
2-(3,3-diethyl-3,4-dihydro-1(2H)-isoquinolinylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135404003
5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
2-{1-[(2-Phenylethyl)amino]propylidene}cyclopentane-1,3-dione
CID 135421548
2-Acetyl-3-[(2-phenylethyl)amino]-2-cyclopenten-1-one
CID 135435988
2-{1-[(2-Phenylethyl)amino]ethylidene}-1,3-cyclopentanedione
CID 135450315
2-[1-(Methylamino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135481529
3-hydroxy-5-phenyl-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135537366

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135447560) is (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for (2E)-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 (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is UPSMDXTWPWIEGZ-IPLJJUFVSA-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 (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
(2E)-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 (2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135447560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).