methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase ID: 223167
• Molecular Formular: C21H16O7
• Molecular Mass: 380.34754
• Monoisotopic Mass: 380.08960285
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)OCC(=O)OC)oc2c(c1)cccc2OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(cc(=O)o2)c1oc2c(c1)cccc2OC
• InChI: InChI=1S/C21H16O7/c1-24-17-5-3-4-12-8-18(28-21(12)17)15-10-19(22)27-16-7-6-13(9-14(15)16)26-11-20(23)25-2/h3-10H,11H2,1-2H3
• InChIKey: WAJOPLFRGBJZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164279077
• PubChem CID: 7295563

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6042175
• LogD (pH = 7.4): 2.6042175
• Log P: 2.6042175
• Molar Refractivity: 107.6 cm^3
• Polarizability: 39.165283 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds