2,3-dibromo-3-(4-bromophenyl)-1-(2-hydroxyphenyl)propan-1-one

• ChemBase ID: 80271
• Molecular Formular: C15H11Br3O2
• Molecular Mass: 462.95864
• Monoisotopic Mass: 459.83091559
• SMILES: O=C(c1c(cccc1)O)C(C(c1ccc(cc1)Br)Br)Br
• Canonical SMILES: Brc1ccc(cc1)C(C(C(=O)c1ccccc1O)Br)Br
• InChI: InChI=1S/C15H11Br3O2/c16-10-7-5-9(6-8-10)13(17)14(18)15(20)11-3-1-2-4-12(11)19/h1-8,13-14,19H
• InChIKey: USHFJCAKMGBWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-bromophenyl)-1-(2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(4-bromophenyl)-1-(2-hydroxyphenyl)propan-1-one
• Synonyms: 2,3-dibromo-3-(4-bromophenyl)-1-(2-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00829474
• PubChem SID: 162067391
• PubChem CID: 2775965

CALCULATED PROPERTIES

• Acid pKa: 10.075052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.21509
• LogD (pH = 7.4): 6.214191
• Log P: 6.2151012
• Molar Refractivity: 90.1561 cm^3
• Polarizability: 34.636444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false