methyl 2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 223168
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H16O6/c1-22-14-6-3-12(4-7-14)16-9-13-5-8-15(24-11-18(20)23-2)10-17(13)25-19(16)21/h3-10H,11H2,1-2H3
• InChIKey: FDAHEHBUYSOXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164279078
• PubChem CID: 1424927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7599823
• LogD (pH = 7.4): 2.7599823
• Log P: 2.7599823
• Molar Refractivity: 89.7808 cm^3
• Polarizability: 34.861458 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds