(3E)-3-{2-[4-(benzyloxy)phenyl]-2-oxoethylidene}-7-bromo-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71118
• Molecular Formular: C23H17BrN2O3
• Molecular Mass: 449.29668
• Monoisotopic Mass: 448.04225441
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OCc2ccccc2)/[nH]c2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccc(cc1)OCc1ccccc1)/[nH]2
• InChI: InChI=1S/C23H17BrN2O3/c24-17-8-11-19-20(12-17)26-23(28)21(25-19)13-22(27)16-6-9-18(10-7-16)29-14-15-4-2-1-3-5-15/h1-13,25H,14H2,(H,26,28)/b21-13+
• InChIKey: ONJIMWJIBHGDJD-FYJGNVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[4-(benzyloxy)phenyl]-2-oxoethylidene}-7-bromo-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-3-{2-[4-(benzyloxy)phenyl]-2-oxoethylidene}-7-bromo-1,4-dihydroquinoxalin-2-one
• Synonyms: 3-[2-(4-Benzyloxy-phenyl)-2-oxo-ethylidene]-7-bromo-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103599
• PubChem CID: 71299883

CALCULATED PROPERTIES

• Acid pKa: 10.777386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.425577
• LogD (pH = 7.4): 4.4254065
• Log P: 4.4255795
• Molar Refractivity: 119.2999 cm^3
• Polarizability: 43.525055 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false