3-(4-methoxybenzoyl)-1-benzofuran-5-ol

• ChemBase ID: 193649
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c2c(oc1)ccc(c2)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1coc2c1cc(O)cc2
• InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16(18)14-9-20-15-7-4-11(17)8-13(14)15/h2-9,17H,1H3
• InChIKey: VUQAOMULUVFNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)-1-benzofuran-5-ol
• IUPAC Traditional name: 3-(4-methoxybenzoyl)-1-benzofuran-5-ol

Database IDs

• PubChem SID: 164249559
• PubChem CID: 687117

CALCULATED PROPERTIES

• Acid pKa: 8.999932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1303492
• LogD (pH = 7.4): 3.1197793
• Log P: 3.1304858
• Molar Refractivity: 73.9187 cm^3
• Polarizability: 29.479652 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds