methyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 190934
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H20O6/c1-12-18(26-13(2)21(23)25-4)10-9-16-17(11-19(22)27-20(12)16)14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3
• InChIKey: YDRSVKQKVQGBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164246844
• PubChem CID: 3842106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6072786
• LogD (pH = 7.4): 3.6072786
• Log P: 3.6072786
• Molar Refractivity: 108.4165 cm^3
• Polarizability: 38.3886 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds