5-(acetyloxy)-2-phenyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 188152
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(C(=O)O)c(o2)c1ccccc1
• InChI: InChI=1S/C17H12O5/c1-10(18)21-12-7-8-14-13(9-12)15(17(19)20)16(22-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)
• InChIKey: VTWJEAZBNAWTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-2-phenyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-(acetyloxy)-2-phenyl-1-benzofuran-3-carboxylic acid

Database IDs

• PubChem SID: 164244062
• PubChem CID: 678870

CALCULATED PROPERTIES

• Acid pKa: 4.2521663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6949948
• LogD (pH = 7.4): -0.03285328
• Log P: 2.9644396
• Molar Refractivity: 78.3014 cm^3
• Polarizability: 32.421944 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds