2-({2-methyl-3-[(propan-2-yloxy)carbonyl]-1-benzofuran-5-yl}oxy)acetic acid

• ChemBase ID: 185630
• Molecular Formular: C15H16O6
• Molecular Mass: 292.28394
• Monoisotopic Mass: 292.09468823
• SMILES: c1(c(oc2c1cc(OCC(=O)O)cc2)C)C(=O)OC(C)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C15H16O6/c1-8(2)20-15(18)14-9(3)21-12-5-4-10(6-11(12)14)19-7-13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: ARGFDNOGKMHRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-methyl-3-[(propan-2-yloxy)carbonyl]-1-benzofuran-5-yl}oxy)acetic acid
• IUPAC Traditional name: {[3-(isopropoxycarbonyl)-2-methyl-1-benzofuran-5-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164241540
• PubChem CID: 854515

CALCULATED PROPERTIES

• Acid pKa: 3.6292465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5619661
• LogD (pH = 7.4): -0.9035061
• Log P: 2.4291024
• Molar Refractivity: 73.7893 cm^3
• Polarizability: 29.4917 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds