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

• ChemBase ID: 190888
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C19H16O6/c1-22-13-5-3-12(4-6-13)16-10-18(20)25-17-9-14(7-8-15(16)17)24-11-19(21)23-2/h3-10H,11H2,1-2H3
• InChIKey: RZEQHPIKEFZQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246798
• PubChem CID: 882255

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.525093
• LogD (pH = 7.4): 2.525093
• Log P: 2.525093
• Molar Refractivity: 98.8814 cm^3
• Polarizability: 34.789795 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