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

C23H25NO3 — CID 135497712

IUPAC2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-23(2)14-19(24-17-10-7-11-18(13-17)27-3)22(21(26)15-23)20(25)12-16-8-5-4-6-9-16/h4-11,13,25H,12,14-15H2,1-3H3/b22-20?,24-19+
InChIKeyXGGLDXWCGMCHCP-KNRYKOOVSA-N
MW363.46 g/mol
LogP5.21
Rot. Bonds4

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

2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135497712) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
PubChem CID135497712
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-23(2)14-19(24-17-10-7-11-18(13-17)27-3)22(21(26)15-23)20(25)12-16-8-5-4-6-9-16/h4-11,13,25H,12,14-15H2,1-3H3/b22-20?,24-19+
InChIKeyXGGLDXWCGMCHCP-KNRYKOOVSA-N
XLogP5.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
CID 13464735
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526150
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13464732
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one (CID 135497712) is 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is COc1cccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2ccccc2)c1.
What is the InChIKey of 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is XGGLDXWCGMCHCP-KNRYKOOVSA-N. The full InChI is InChI=1S/C23H25NO3/c1-23(2)14-19(24-17-10-7-11-18(13-17)27-3)22(21(26)15-23)20(25)12-16-8-5-4-6-9-16/h4-11,13,25H,12,14-15H2,1-3H3/b22-20?,24-19+.
What are the key properties of 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 363.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135497712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).