3-(5-bromo-2-hydroxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84927
• Molecular Formular: C15H11BrO2
• Molecular Mass: 303.15064
• Monoisotopic Mass: 301.99424159
• SMILES: O=C(c1ccccc1)/C=C/c1cc(ccc1O)Br
• Canonical SMILES: Brc1ccc(c(c1)/C=C/C(=O)c1ccccc1)O
• InChI: InChI=1S/C15H11BrO2/c16-13-7-9-15(18)12(10-13)6-8-14(17)11-4-2-1-3-5-11/h1-10,18H
• InChIKey: FNYFFVOPARYGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-hydroxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(5-bromo-2-hydroxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(5-bromo-2-hydroxyphenyl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220188
• PubChem SID: 162072043
• PubChem CID: 5712139

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.317296
• Log P: 4.3555126
• Molar Refractivity: 76.4807 cm^3
• Polarizability: 28.642214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.433354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3550096