2,3-dibromo-3-(4-ethoxy-3-methoxyphenyl)-1-(2-nitrophenyl)propan-1-one

• ChemBase ID: 83970
• Molecular Formular: C18H17Br2NO5
• Molecular Mass: 487.13928
• Monoisotopic Mass: 484.94734665
• SMILES: [N+](=O)(c1ccccc1C(=O)C(C(c1cc(c(cc1)OCC)OC)Br)Br)[O-]
• Canonical SMILES: CCOc1ccc(cc1OC)C(C(C(=O)c1ccccc1[N+](=O)[O-])Br)Br
• InChI: InChI=1S/C18H17Br2NO5/c1-3-26-14-9-8-11(10-15(14)25-2)16(19)17(20)18(22)12-6-4-5-7-13(12)21(23)24/h4-10,16-17H,3H2,1-2H3
• InChIKey: RPBSTZJXHAKOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-ethoxy-3-methoxyphenyl)-1-(2-nitrophenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(4-ethoxy-3-methoxyphenyl)-1-(2-nitrophenyl)propan-1-one
• Synonyms: 2,3-dibromo-3-(4-ethoxy-3-methoxyphenyl)-1-(2-nitrophenyl)propan-1-one

Database IDs

• MDL Number: MFCD00174504
• PubChem SID: 162071086
• PubChem CID: 2781210

CALCULATED PROPERTIES

• Acid pKa: 13.7377615
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0813637
• LogD (pH = 7.4): 5.081363
• Log P: 5.0813637
• Molar Refractivity: 105.5521 cm^3
• Polarizability: 39.90336 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false