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

C33H38N2O4 — CID 135439410

IUPAC2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1/CC(C)(C)CC(=O)C1=C(O)c1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-21(35-25-17-33(4,5)19-27(37)29(25)31(39)23-14-10-7-11-15-23)20-34-24-16-32(2,3)18-26(36)28(24)30(38)22-12-8-6-9-13-22/h6-15,21,38-39H,16-20H2,1-5H3/b30-28?,31-29?,34-24-,35-25+
InChIKeyNWDOGBHUXJDKDU-LGUBYQERSA-N
MW526.68 g/mol
LogP6.97
Rot. Bonds5

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

2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135439410) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135439410
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1/CC(C)(C)CC(=O)C1=C(O)c1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-21(35-25-17-33(4,5)19-27(37)29(25)31(39)23-14-10-7-11-15-23)20-34-24-16-32(2,3)18-26(36)28(24)30(38)22-12-8-6-9-13-22/h6-15,21,38-39H,16-20H2,1-5H3/b30-28?,31-29?,34-24-,35-25+
InChIKeyNWDOGBHUXJDKDU-LGUBYQERSA-N
XLogP6.97
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-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
(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
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135923485
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
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
3-Butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526719
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-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (CID 135439410) is 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one is CC(C/N=C1/CC(C)(C)CC(=O)C1=C(O)c1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is NWDOGBHUXJDKDU-LGUBYQERSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-21(35-25-17-33(4,5)19-27(37)29(25)31(39)23-14-10-7-11-15-23)20-34-24-16-32(2,3)18-26(36)28(24)30(38)22-12-8-6-9-13-22/h6-15,21,38-39H,16-20H2,1-5H3/b30-28?,31-29?,34-24-,35-25+.
What are the key properties of 2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
2-[hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 526.68 g/mol, XLogP of 6.97, 5 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-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135439410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).