3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

C31H32N2O4 — CID 135540268

About 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540268) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135540268
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: Cc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)cc1
• InChI: InChI=1S/C31H32N2O4/c1-19-9-11-22(12-10-19)32-24-17-31(2,3)18-27(36)29(24)25(34)14-13-23-30-26(35)15-21(16-28(30)37-33-23)20-7-5-4-6-8-20/h4-12,21,34H,13-18H2,1-3H3/b29-25?,32-24+
• InChIKey: XTXKMBMENWBOFJ-DLAOUGFHSA-N
• XLogP: 6.80
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 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) is 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is Cc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)cc1.

What is the InChIKey of 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The InChIKey is XTXKMBMENWBOFJ-DLAOUGFHSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-19-9-11-22(12-10-19)32-24-17-31(2,3)18-27(36)29(24)25(34)14-13-23-30-26(35)15-21(16-28(30)37-33-23)20-7-5-4-6-8-20/h4-12,21,34H,13-18H2,1-3H3/b29-25?,32-24+.

What are the key properties of 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 496.61 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).