2-(4-bromophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 191847
• Molecular Formular: C14H11BrO4
• Molecular Mass: 323.13874
• Monoisotopic Mass: 321.98407083
• SMILES: c1(C(=O)Cc2ccc(Br)cc2)c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2
• InChIKey: ZHFHYNNYPFXGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(4-bromophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164247757
• PubChem CID: 689031

CALCULATED PROPERTIES

• Acid pKa: 7.9988346
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.521925
• LogD (pH = 7.4): 4.4264636
• Log P: 4.5232897
• Molar Refractivity: 74.7482 cm^3
• Polarizability: 28.329361 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds