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

C31H32N2O4 — CID 135540291

About 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

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 (PubChem CID 135540291) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135540291
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: 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
• SMILES: CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(c2ccccc2)C3)=N/Cc2ccccc2)=C(O)C1
• InChI: InChI=1S/C31H32N2O4/c1-31(2)17-26(35)29(27(36)18-31)23(32-19-20-9-5-3-6-10-20)13-14-24-30-25(34)15-22(16-28(30)37-33-24)21-11-7-4-8-12-21/h3-12,22,35H,13-19H2,1-2H3/b32-23+
• InChIKey: ATRIVMLTRTWGJT-AWSUPERCSA-N
• XLogP: 6.36
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(c2ccccc2)C3)=N/Cc2ccccc2)=C(O)C1.

What is the InChIKey of 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?

The InChIKey is ATRIVMLTRTWGJT-AWSUPERCSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2)17-26(35)29(27(36)18-31)23(32-19-20-9-5-3-6-10-20)13-14-24-30-25(34)15-22(16-28(30)37-33-24)21-11-7-4-8-12-21/h3-12,22,35H,13-19H2,1-2H3/b32-23+.

What are the key properties of 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?

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 has a molecular weight of 496.61 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135540291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).