2,3-dibromo-1-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

• ChemBase ID: 83967
• Molecular Formular: C18H17Br2NO6
• Molecular Mass: 503.13868
• Monoisotopic Mass: 500.94226127
• SMILES: [N+](=O)(c1ccccc1C(=O)C(C(c1cc(c(c(c1)OC)OC)OC)Br)Br)[O-]
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(C(=O)c1ccccc1[N+](=O)[O-])Br)Br
• InChI: InChI=1S/C18H17Br2NO6/c1-25-13-8-10(9-14(26-2)18(13)27-3)15(19)16(20)17(22)11-6-4-5-7-12(11)21(23)24/h4-9,15-16H,1-3H3
• InChIKey: YORKZNKZVMOYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-1-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
• Synonyms: 2,3-dibromo-1-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00173935
• PubChem SID: 162071083
• PubChem CID: 308283

CALCULATED PROPERTIES

• Acid pKa: 13.631683
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5668845
• LogD (pH = 7.4): 4.566884
• Log P: 4.5668845
• Molar Refractivity: 107.2667 cm^3
• Polarizability: 40.66846 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false