1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-nitrophenyl)propan-1-one

• ChemBase ID: 80074
• Molecular Formular: C22H17Br2NO4
• Molecular Mass: 519.18268
• Monoisotopic Mass: 516.95243203
• SMILES: [N+](=O)(c1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br)[O-]
• Canonical SMILES: BrC(C(=O)c1ccccc1OCc1ccccc1)C(c1ccc(cc1)[N+](=O)[O-])Br
• InChI: InChI=1S/C22H17Br2NO4/c23-20(16-10-12-17(13-11-16)25(27)28)21(24)22(26)18-8-4-5-9-19(18)29-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2
• InChIKey: YVYLOBHOFGAWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-nitrophenyl)propan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-nitrophenyl)propan-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-nitrophenyl)propan-1-one

Database IDs

• MDL Number: MFCD00276155
• PubChem SID: 162067194
• PubChem CID: 2775774

CALCULATED PROPERTIES

• Acid pKa: 14.087388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6067
• LogD (pH = 7.4): 6.6067
• Log P: 6.6067
• Molar Refractivity: 118.9529 cm^3
• Polarizability: 44.920628 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false