2-{[3-(2,5-dimethoxybenzoyl)-1-benzofuran-5-yl]oxy}acetic acid

• ChemBase ID: 185758
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(C(=O)c2c(ccc(c2)OC)OC)c2c(oc1)ccc(c2)OCC(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)c1coc2c1cc(OCC(=O)O)cc2)OC
• InChI: InChI=1S/C19H16O7/c1-23-11-3-5-16(24-2)14(7-11)19(22)15-9-26-17-6-4-12(8-13(15)17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: NSTOFPBKTLNURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-dimethoxybenzoyl)-1-benzofuran-5-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2,5-dimethoxybenzoyl)-1-benzofuran-5-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164241668
• PubChem CID: 1067818

CALCULATED PROPERTIES

• Acid pKa: 3.4019117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.510946
• LogD (pH = 7.4): -0.80573994
• Log P: 2.5966918
• Molar Refractivity: 90.9488 cm^3
• Polarizability: 36.293015 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds