3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoic acid

• ChemBase ID: 121697
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(C(CC(=O)O)c2ccccc2)c(ccc(c1)Br)O
• Canonical SMILES: OC(=O)CC(c1cc(Br)ccc1O)c1ccccc1
• InChI: InChI=1S/C15H13BrO3/c16-11-6-7-14(17)13(8-11)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12,17H,9H2,(H,18,19)
• InChIKey: FBEXBGDUKSAFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoic acid
• Synonyms: 3-(5-bromo-2-hydroxyphenyl)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162216050
• PubChem CID: 2924532

CALCULATED PROPERTIES

• Acid pKa: 3.5006278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9503132
• LogD (pH = 7.4): 0.5514928
• Log P: 3.9415731
• Molar Refractivity: 76.2139 cm^3
• Polarizability: 29.33712 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true