6-methoxy-3-phenyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 263212
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(c2c(o1)cc(cc2)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-15(16(17)18)14(12)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)
• InChIKey: WYPUYIYDYBZQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-phenyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6-methoxy-3-phenyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6-methoxy-3-phenyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13196014
• PubChem SID: 164319122
• PubChem CID: 21436782

CALCULATED PROPERTIES

• Acid pKa: 3.0762596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8069096
• LogD (pH = 7.4): -0.26530087
• Log P: 3.1995072
• Molar Refractivity: 73.6322 cm^3
• Polarizability: 30.530394 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%