(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C23H25NO2 — CID 135441629

IUPAC(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C23H25NO2/c1-23(2)15-19(24-14-13-17-9-5-3-6-10-17)21(20(25)16-23)22(26)18-11-7-4-8-12-18/h3-12,26H,13-16H2,1-2H3/b22-21+,24-19+
InChIKeySLHFNQZFXQRAKH-CYEYTTBPSA-N
MW347.46 g/mol
LogP5.03
Rot. Bonds4

About (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135441629) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135441629
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C23H25NO2/c1-23(2)15-19(24-14-13-17-9-5-3-6-10-17)21(20(25)16-23)22(26)18-11-7-4-8-12-18/h3-12,26H,13-16H2,1-2H3/b22-21+,24-19+
InChIKeySLHFNQZFXQRAKH-CYEYTTBPSA-N
XLogP5.03
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 ≤ 55.03
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-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
2-{[(2-Hydroxy-2-phenylethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135427842
2-[1-(cyclohexylamino)ethylidene]-1H-indene-1,3(2H)-dione
CID 135441997
1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844
2-(1-{[2-(4-fluorophenyl)ethyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135447512
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
Cambridge id 7176869
CID 135432670
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
3-(Allylamino)-2-benzoyl-5,5-dimethyl-2-cyclohexen-1-one
CID 135495521
2-(1-(Benzylamino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135436085

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135441629) is (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)c2ccccc2)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is SLHFNQZFXQRAKH-CYEYTTBPSA-N. The full InChI is InChI=1S/C23H25NO2/c1-23(2)15-19(24-14-13-17-9-5-3-6-10-17)21(20(25)16-23)22(26)18-11-7-4-8-12-18/h3-12,26H,13-16H2,1-2H3/b22-21+,24-19+.
What are the key properties of (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
(2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 347.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135441629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).