6-(4-oxo-2-phenyl-4H-3,1-benzoxazin-6-yl)-2-phenyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 189225
• Molecular Formular: C28H16N2O4
• Molecular Mass: 444.43764
• Monoisotopic Mass: 444.111007
• SMILES: c12c(=O)oc(nc1ccc(c2)c1cc2c(=O)oc(nc2cc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=c1oc(nc2c1cc(cc2)c1ccc2c(c1)c(=O)oc(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H16N2O4/c31-27-21-15-19(11-13-23(21)29-25(33-27)17-7-3-1-4-8-17)20-12-14-24-22(16-20)28(32)34-26(30-24)18-9-5-2-6-10-18/h1-16H
• InChIKey: APEKLYZVDBXPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-2-phenyl-4H-3,1-benzoxazin-6-yl)-2-phenyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6-(4-oxo-2-phenyl-3,1-benzoxazin-6-yl)-2-phenyl-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164245135
• PubChem CID: 1596471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.387531
• LogD (pH = 7.4): 6.387531
• Log P: 6.387531
• Molar Refractivity: 131.2994 cm^3
• Polarizability: 49.227356 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds