(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C36H44N2O4 — CID 135759638

IUPAC(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)CC/C(O)=C2\C(=O)CC(C)(C)C\C2=N/CCc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)21-27(37-19-17-25-11-7-5-8-12-25)33(31(41)23-35)29(39)15-16-30(40)34-28(22-36(3,4)24-32(34)42)38-20-18-26-13-9-6-10-14-26/h5-14,39-40H,15-24H2,1-4H3/b33-29+,34-30+,37-27+,38-28+
InChIKeyVNWJFCXFZHKHHQ-JNWZCHGHSA-N
MW568.76 g/mol
LogP7.54
Rot. Bonds9

About (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135759638) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135759638
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)CC/C(O)=C2\C(=O)CC(C)(C)C\C2=N/CCc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)21-27(37-19-17-25-11-7-5-8-12-25)33(31(41)23-35)29(39)15-16-30(40)34-28(22-36(3,4)24-32(34)42)38-20-18-26-13-9-6-10-14-26/h5-14,39-40H,15-24H2,1-4H3/b33-29+,34-30+,37-27+,38-28+
InChIKeyVNWJFCXFZHKHHQ-JNWZCHGHSA-N
XLogP7.54
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 ≤ 57.54
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

3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
3-[3-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540264
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497457
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578
(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497461

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135759638) is (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)CC/C(O)=C2\C(=O)CC(C)(C)C\C2=N/CCc2ccccc2)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is VNWJFCXFZHKHHQ-JNWZCHGHSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2)21-27(37-19-17-25-11-7-5-8-12-25)33(31(41)23-35)29(39)15-16-30(40)34-28(22-36(3,4)24-32(34)42)38-20-18-26-13-9-6-10-14-26/h5-14,39-40H,15-24H2,1-4H3/b33-29+,34-30+,37-27+,38-28+.
What are the key properties of (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 568.76 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).