3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 86065
• Molecular Formular: C15H11BrO2
• Molecular Mass: 303.15064
• Monoisotopic Mass: 301.99424159
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H11BrO2/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,17H
• InChIKey: RBCJPKVEKWAARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00113851
• PubChem SID: 162073181
• PubChem CID: 5372941

CALCULATED PROPERTIES

• Acid pKa: 8.194456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.004642
• LogD (pH = 7.4): 4.9413567
• Log P: 5.0055127
• Molar Refractivity: 76.4807 cm^3
• Polarizability: 28.642544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false