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

• ChemBase ID: 199777
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H16O6/c1-22-13-5-3-12(4-6-13)16-10-25-17-9-14(24-11-18(20)23-2)7-8-15(17)19(16)21/h3-10H,11H2,1-2H3
• InChIKey: NHEHREJDCXLXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255687
• PubChem CID: 908263

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6461031
• LogD (pH = 7.4): 2.6461031
• Log P: 2.6461031
• Molar Refractivity: 89.5203 cm^3
• Polarizability: 34.775352 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