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

C35H32N2O5 — CID 135540329

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

3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540329) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135540329
• Molecular Formula: C35H32N2O5
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: COc1cccc(/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)c1
• InChI: InChI=1S/C35H32N2O5/c1-41-27-14-8-13-26(21-27)36-29-17-24(22-9-4-2-5-10-22)18-31(39)34(29)30(38)16-15-28-35-32(40)19-25(20-33(35)42-37-28)23-11-6-3-7-12-23/h2-14,21,24-25,38H,15-20H2,1H3/b34-30?,36-29+
• InChIKey: ITYKPKMRIUGHPI-ICOWOFAGSA-N
• XLogP: 7.26
• TPSA: 101.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540329) is 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

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

The canonical SMILES for 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is COc1cccc(/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)c1.

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

The InChIKey is ITYKPKMRIUGHPI-ICOWOFAGSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-41-27-14-8-13-26(21-27)36-29-17-24(22-9-4-2-5-10-22)18-31(39)34(29)30(38)16-15-28-35-32(40)19-25(20-33(35)42-37-28)23-11-6-3-7-12-23/h2-14,21,24-25,38H,15-20H2,1H3/b34-30?,36-29+.

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

3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 560.65 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).