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

• ChemBase ID: 197001
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C20H18O7/c1-12-20(27-16-7-5-4-6-15(16)23-2)19(22)14-9-8-13(10-17(14)26-12)25-11-18(21)24-3/h4-10H,11H2,1-3H3
• InChIKey: ZDLQLQOUSYKXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252911
• PubChem CID: 1300905

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7371163
• LogD (pH = 7.4): 2.7371163
• Log P: 2.7371163
• Molar Refractivity: 97.1146 cm^3
• Polarizability: 37.250034 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds