3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C30H30N2O4 — CID 135540232

About 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540232) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• PubChem CID: 135540232
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• SMILES: CC1(C)CC(=O)c2c(CC/C(=N\c3ccccc3)C3=C(O)CC(c4ccccc4)CC3=O)noc2C1
• InChI: InChI=1S/C30H30N2O4/c1-30(2)17-26(35)29-23(32-36-27(29)18-30)14-13-22(31-21-11-7-4-8-12-21)28-24(33)15-20(16-25(28)34)19-9-5-3-6-10-19/h3-12,20,33H,13-18H2,1-2H3/b31-22+
• InChIKey: GFVBVPGZRBPWLL-DFKUXCBWSA-N
• XLogP: 6.49
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.49
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-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The IUPAC name of 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) is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(CC/C(=N\c3ccccc3)C3=C(O)CC(c4ccccc4)CC3=O)noc2C1.

What is the InChIKey of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The InChIKey is GFVBVPGZRBPWLL-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-30(2)17-26(35)29-23(32-36-27(29)18-30)14-13-22(31-21-11-7-4-8-12-21)28-24(33)15-20(16-25(28)34)19-9-5-3-6-10-19/h3-12,20,33H,13-18H2,1-2H3/b31-22+.

What are the key properties of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 482.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).