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

C35H42N2O4 — CID 135526028

IUPAC2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1/CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1
InChIInChI=1S/C35H42N2O4/c1-23(37-27-19-35(4,5)21-31(41)33(27)29(39)17-25-14-10-7-11-15-25)22-36-26-18-34(2,3)20-30(40)32(26)28(38)16-24-12-8-6-9-13-24/h6-15,23,38-39H,16-22H2,1-5H3/b32-28?,33-29?,36-26-,37-27+
InChIKeyZIMPOQYJQOAXKG-MEZNZHJGSA-N
MW554.73 g/mol
LogP7.14
Rot. Bonds7

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

2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135526028) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135526028
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Name2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1/CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1
InChIInChI=1S/C35H42N2O4/c1-23(37-27-19-35(4,5)21-31(41)33(27)29(39)17-25-14-10-7-11-15-25)22-36-26-18-34(2,3)20-30(40)32(26)28(38)16-24-12-8-6-9-13-24/h6-15,23,38-39H,16-22H2,1-5H3/b32-28?,33-29?,36-26-,37-27+
InChIKeyZIMPOQYJQOAXKG-MEZNZHJGSA-N
XLogP7.14
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.14
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'}

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Related Compounds

2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
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
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
(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
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
3-Butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526719
2,2'-[1,2-Propanediylbis(iminomethylylidene)]bis(5-phenyl-1,3-cyclohexanedione)
CID 135403691
6-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135450298

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (CID 135526028) is 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-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)Cc1ccccc1)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1.
What is the InChIKey of 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is ZIMPOQYJQOAXKG-MEZNZHJGSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-23(37-27-19-35(4,5)21-31(41)33(27)29(39)17-25-14-10-7-11-15-25)22-36-26-18-34(2,3)20-30(40)32(26)28(38)16-24-12-8-6-9-13-24/h6-15,23,38-39H,16-22H2,1-5H3/b32-28?,33-29?,36-26-,37-27+.
What are the key properties of 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 554.73 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).