2-(4-hydroxyphenyl)-1-benzofuran-5-ol

• ChemBase ID: 4685
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1cc2c(cc1O)cc(o2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O
• InChI: InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
• InChIKey: SNNNDCMXZYWCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol
• Synonyms: 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL

Database IDs

• PubChem SID: 160968117; 99443503
• PubChem CID: 656936

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.092364
• LogD (pH = 7.4): 3.0844865
• Log P: 3.0924652
• Molar Refractivity: 63.8746 cm^3
• Polarizability: 26.917658 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -3.3
• Solubility (Water): 1.12e-01 g/l

DETAILS

DrugBank - DB07032

Drug information: experimental