2-(4-bromophenyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 194758
• Molecular Formular: C16H9BrO3
• Molecular Mass: 329.14486
• Monoisotopic Mass: 327.97350615
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H9BrO3/c17-10-7-5-9(6-8-10)13-14(18)11-3-1-2-4-12(11)15(19)16(13)20/h1-8,20H
• InChIKey: MZXUSAPHKQOJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-(4-bromophenyl)-3-hydroxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164250668
• PubChem CID: 265892

CALCULATED PROPERTIES

• Acid pKa: 7.9274106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.410881
• LogD (pH = 7.4): 3.299637
• Log P: 3.4125006
• Molar Refractivity: 80.2255 cm^3
• Polarizability: 29.872278 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds