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

• ChemBase ID: 202208
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC(C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O7/c1-13(2)29-21(23)12-27-15-6-7-16-19(10-15)28-11-17(22(16)24)14-5-8-18(25-3)20(9-14)26-4/h5-11,13H,12H2,1-4H3
• InChIKey: BIGQYYXUKRUCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258118
• PubChem CID: 1763490

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2618148
• LogD (pH = 7.4): 3.2618148
• Log P: 3.2618148
• Molar Refractivity: 105.1509 cm^3
• Polarizability: 40.984436 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