3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

C34H29BrN2O4 — CID 135540358

About 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540358) has the molecular formula C34H29BrN2O4 and a molecular weight of 609.52 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135540358
• Molecular Formula: C34H29BrN2O4
• Molecular Weight: 609.52 g/mol
• Exact Mass: 608.13
• IUPAC Name: 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: O=C1CC(c2ccccc2)CC(O)=C1/C(CCc1noc2c1C(=O)CC(c1ccccc1)C2)=N/c1ccc(Br)cc1
• InChI: InChI=1S/C34H29BrN2O4/c35-25-11-13-26(14-12-25)36-27(33-29(38)17-23(18-30(33)39)21-7-3-1-4-8-21)15-16-28-34-31(40)19-24(20-32(34)41-37-28)22-9-5-2-6-10-22/h1-14,23-24,38H,15-20H2/b36-27+
• InChIKey: KCNIVYZPVMZIDL-KJFHWCLQSA-N
• XLogP: 8.01
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.52
LogP ≤ 5	8.01
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-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540358) is 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is O=C1CC(c2ccccc2)CC(O)=C1/C(CCc1noc2c1C(=O)CC(c1ccccc1)C2)=N/c1ccc(Br)cc1.

What is the InChIKey of 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The InChIKey is KCNIVYZPVMZIDL-KJFHWCLQSA-N. The full InChI is InChI=1S/C34H29BrN2O4/c35-25-11-13-26(14-12-25)36-27(33-29(38)17-23(18-30(33)39)21-7-3-1-4-8-21)15-16-28-34-31(40)19-24(20-32(34)41-37-28)22-9-5-2-6-10-22/h1-14,23-24,38H,15-20H2/b36-27+.

What are the key properties of 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 609.52 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).