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

• ChemBase ID: 223255
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)OC(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H22O7/c1-13(2)28-21(23)12-27-16-7-5-15-9-17(22(24)29-19(15)11-16)14-6-8-18(25-3)20(10-14)26-4/h5-11,13H,12H2,1-4H3
• InChIKey: QEWXLJGOVUFSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279165
• PubChem CID: 1425016

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.375694
• LogD (pH = 7.4): 3.375694
• Log P: 3.375694
• Molar Refractivity: 105.4114 cm^3
• Polarizability: 41.070488 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