methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 212943
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(C(=O)OC)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C21H20O7/c1-12(20(22)26-4)27-15-6-5-13-9-17(21(23)28-19(13)11-15)16-10-14(24-2)7-8-18(16)25-3/h5-12H,1-4H3
• InChIKey: AFUITQINLPYCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164268853
• PubChem CID: 4966252

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.171075
• LogD (pH = 7.4): 3.171075
• Log P: 3.171075
• Molar Refractivity: 100.7379 cm^3
• Polarizability: 39.235405 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