2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

C36H44N2O4 — CID 135439412

IUPAC2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)c2ccccc2)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)21-27(31(29(39)23-35)33(41)25-15-9-7-10-16-25)37-19-13-5-6-14-20-38-28-22-36(3,4)24-30(40)32(28)34(42)26-17-11-8-12-18-26/h7-12,15-18,41-42H,5-6,13-14,19-24H2,1-4H3/b33-31?,34-32?,37-27+,38-28+
InChIKeyIHPNTQJDJCXRDO-WYIJCFAFSA-N
MW568.76 g/mol
LogP8.15
Rot. Bonds9

About 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135439412) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135439412
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)c2ccccc2)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)21-27(31(29(39)23-35)33(41)25-15-9-7-10-16-25)37-19-13-5-6-14-20-38-28-22-36(3,4)24-30(40)32(28)34(42)26-17-11-8-12-18-26/h7-12,15-18,41-42H,5-6,13-14,19-24H2,1-4H3/b33-31?,34-32?,37-27+,38-28+
InChIKeyIHPNTQJDJCXRDO-WYIJCFAFSA-N
XLogP8.15
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
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)-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
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
6-[[2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135496919
2-[Hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135512122
2-[Hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
CID 135512624
5,5-Dimethyl-2-(2-fluorobenzoyl)-3-(4-fluoro-benzylamino)-2-cyclohexen-1-one
CID 137193429

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (CID 135439412) is 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)c2ccccc2)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)c2ccccc2)C1.
What is the InChIKey of 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is IHPNTQJDJCXRDO-WYIJCFAFSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2)21-27(31(29(39)23-35)33(41)25-15-9-7-10-16-25)37-19-13-5-6-14-20-38-28-22-36(3,4)24-30(40)32(28)34(42)26-17-11-8-12-18-26/h7-12,15-18,41-42H,5-6,13-14,19-24H2,1-4H3/b33-31?,34-32?,37-27+,38-28+.
What are the key properties of 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 568.76 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135439412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).