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

• ChemBase ID: 197451
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC(C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C23H24O7/c1-13(2)29-21(24)12-28-16-7-8-17-19(11-16)30-14(3)22(23(17)25)15-6-9-18(26-4)20(10-15)27-5/h6-11,13H,12H2,1-5H3
• InChIKey: AMGDRXXDGCFTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253361
• PubChem CID: 1308686

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4638877
• LogD (pH = 7.4): 3.4638877
• Log P: 3.4638877
• Molar Refractivity: 110.97 cm^3
• Polarizability: 42.819466 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