methyl 2-{[4-(1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase ID: 223843
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)OCC(=O)OC)oc2c(c1)cccc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(cc(=O)o2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H14O6/c1-23-20(22)11-24-13-6-7-17-14(9-13)15(10-19(21)26-17)18-8-12-4-2-3-5-16(12)25-18/h2-10H,11H2,1H3
• InChIKey: HQBYCKJXEYFPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164279753
• PubChem CID: 7295562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7618887
• LogD (pH = 7.4): 2.7618887
• Log P: 2.7618887
• Molar Refractivity: 101.1368 cm^3
• Polarizability: 36.62929 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds