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

• ChemBase ID: 200090
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H20O7/c1-4-26-20(22)12-27-14-6-7-15-18(10-14)28-11-16(21(15)23)13-5-8-17(24-2)19(9-13)25-3/h5-11H,4,12H2,1-3H3
• InChIKey: NMDILVJXJHUFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256000
• PubChem CID: 1804983

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8452399
• LogD (pH = 7.4): 2.8452399
• Log P: 2.8452399
• Molar Refractivity: 100.7321 cm^3
• Polarizability: 39.149864 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