2-(5-hydroxy-1-benzofuran-3-carbonyl)benzene-1,4-diol

• ChemBase ID: 192061
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(C(=O)c2c(ccc(c2)O)O)c2c(oc1)ccc(c2)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)c1coc2c1cc(O)cc2)O
• InChI: InChI=1S/C15H10O5/c16-8-1-3-13(18)11(6-8)15(19)12-7-20-14-4-2-9(17)5-10(12)14/h1-7,16-18H
• InChIKey: UEKVXBPOFPTXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-1-benzofuran-3-carbonyl)benzene-1,4-diol
• IUPAC Traditional name: 2-(5-hydroxy-1-benzofuran-3-carbonyl)benzene-1,4-diol

Database IDs

• PubChem SID: 164247971
• PubChem CID: 687118

CALCULATED PROPERTIES

• Acid pKa: 8.391023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.330472
• LogD (pH = 7.4): 3.288323
• Log P: 3.3310263
• Molar Refractivity: 71.4173 cm^3
• Polarizability: 28.174427 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds