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

• ChemBase ID: 199693
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H20O7/c1-12(21(23)26-4)28-14-6-7-15-18(10-14)27-11-16(20(15)22)13-5-8-17(24-2)19(9-13)25-3/h5-12H,1-4H3
• InChIKey: QIWKFKBQESJCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255603
• PubChem CID: 3828928

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0571961
• LogD (pH = 7.4): 3.0571961
• Log P: 3.0571961
• Molar Refractivity: 100.4774 cm^3
• Polarizability: 39.14971 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