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

• ChemBase ID: 118647
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(o2)c1ccccc1
• InChI: InChI=1S/C16H12O4/c1-19-11-7-8-13-12(9-11)14(16(17)18)15(20-13)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)
• InChIKey: ZAWWFXRAMMHWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-phenyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-2-phenyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-Methoxy-2-phenyl-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 300674-03-7
• MDL Number: MFCD00427054
• PubChem SID: 162098091
• PubChem CID: 717910

CALCULATED PROPERTIES

• Acid pKa: 4.2648506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9419937
• LogD (pH = 7.4): 0.21120569
• Log P: 3.1995072
• Molar Refractivity: 73.6322 cm^3
• Polarizability: 30.530617 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.312

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds