3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one

C23H25NO2 — CID 135489638

IUPAC3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C23H25NO2/c1-23(2)14-19(24-16-18-11-7-4-8-12-18)22(21(26)15-23)20(25)13-17-9-5-3-6-10-17/h3-12,25H,13-16H2,1-2H3/b22-20?,24-19+
InChIKeyMRUNOCMUNUPBQO-KNRYKOOVSA-N
MW347.46 g/mol
LogP5.07
Rot. Bonds4

About 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one

3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135489638) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135489638
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C23H25NO2/c1-23(2)14-19(24-16-18-11-7-4-8-12-18)22(21(26)15-23)20(25)13-17-9-5-3-6-10-17/h3-12,25H,13-16H2,1-2H3/b22-20?,24-19+
InChIKeyMRUNOCMUNUPBQO-KNRYKOOVSA-N
XLogP5.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.07
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

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-[(Benzylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135408143
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135439833
1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844
Methyl 4-(benzylamino)-3-butanoyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 135399268
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
3-(Benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
CID 135472565
2-[(Benzylamino)methylidene]-5-(4-methylphenyl)cyclohexane-1,3-dione
CID 135426140
6-[[(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135401284
(2E)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135482419
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560

Frequently Asked Questions

What is the IUPAC name of 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135489638) is 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/Cc2ccccc2)C1.
What is the InChIKey of 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is MRUNOCMUNUPBQO-KNRYKOOVSA-N. The full InChI is InChI=1S/C23H25NO2/c1-23(2)14-19(24-16-18-11-7-4-8-12-18)22(21(26)15-23)20(25)13-17-9-5-3-6-10-17/h3-12,25H,13-16H2,1-2H3/b22-20?,24-19+.
What are the key properties of 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one?
3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 347.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135489638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).