3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C31H32N2O4 — CID 135627497

IUPAC3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CC/C(O)=C3\C(=O)CC(c4ccccc4)C\C3=N/Cc3ccccc3)noc2C1
InChIInChI=1S/C31H32N2O4/c1-31(2)17-27(36)30-23(33-37-28(30)18-31)13-14-25(34)29-24(32-19-20-9-5-3-6-10-20)15-22(16-26(29)35)21-11-7-4-8-12-21/h3-12,22,34H,13-19H2,1-2H3/b29-25+,32-24+
InChIKeyJYIHNSWWHUHEDW-AGVJJVKWSA-N
MW496.61 g/mol
LogP6.36
Rot. Bonds6

About 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135627497) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135627497
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CC/C(O)=C3\C(=O)CC(c4ccccc4)C\C3=N/Cc3ccccc3)noc2C1
InChIInChI=1S/C31H32N2O4/c1-31(2)17-27(36)30-23(33-37-28(30)18-31)13-14-25(34)29-24(32-19-20-9-5-3-6-10-20)15-22(16-26(29)35)21-11-7-4-8-12-21/h3-12,22,34H,13-19H2,1-2H3/b29-25+,32-24+
InChIKeyJYIHNSWWHUHEDW-AGVJJVKWSA-N
XLogP6.36
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
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 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one with MolForge

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Related Compounds

6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
CID 135876160
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
3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135896115
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523
3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540268
3-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 135627572
3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540270
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540275
3-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540291
3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540150
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540232

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135627497) is 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(CC/C(O)=C3\C(=O)CC(c4ccccc4)C\C3=N/Cc3ccccc3)noc2C1.
What is the InChIKey of 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is JYIHNSWWHUHEDW-AGVJJVKWSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2)17-27(36)30-23(33-37-28(30)18-31)13-14-25(34)29-24(32-19-20-9-5-3-6-10-20)15-22(16-26(29)35)21-11-7-4-8-12-21/h3-12,22,34H,13-19H2,1-2H3/b29-25+,32-24+.
What are the key properties of 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 496.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).