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

• ChemBase ID: 201299
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)OC
• InChI: InChI=1S/C20H18O7/c1-3-24-19(21)12-25-14-7-8-16-17(10-14)26-11-18(20(16)22)27-15-6-4-5-13(9-15)23-2/h4-11H,3,12H2,1-2H3
• InChIKey: JGWNBYQPMCFCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257209
• PubChem CID: 1304746

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8918514
• LogD (pH = 7.4): 2.8918514
• Log P: 2.8918514
• Molar Refractivity: 96.0441 cm^3
• Polarizability: 37.248726 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds