(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

C22H23NO2 — CID 135441625

IUPAC(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)21(25)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3/b21-20+,23-18+
InChIKeyGMZNUCMMBWYLAE-CVYOCCHFSA-N
MW333.43 g/mol
LogP4.99
Rot. Bonds3

About (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one

(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (PubChem CID 135441625) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
PubChem CID135441625
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/Cc2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)21(25)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3/b21-20+,23-18+
InChIKeyGMZNUCMMBWYLAE-CVYOCCHFSA-N
XLogP4.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.99
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

(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578
3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135608787
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135627497
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790

Frequently Asked Questions

What is the IUPAC name of (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one (CID 135441625) is (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/Cc2ccccc2)C1.
What is the InChIKey of (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
The InChIKey is GMZNUCMMBWYLAE-CVYOCCHFSA-N. The full InChI is InChI=1S/C22H23NO2/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)21(25)17-11-7-4-8-12-17/h3-12,25H,13-15H2,1-2H3/b21-20+,23-18+.
What are the key properties of (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one?
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one has a molecular weight of 333.43 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135441625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).