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

• ChemBase ID: 223651
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C23H24O7/c1-13(2)29-21(24)12-28-16-7-8-17-14(3)22(23(25)30-19(17)11-16)15-6-9-18(26-4)20(10-15)27-5/h6-11,13H,12H2,1-5H3
• InChIKey: QJVOMGHAYLIHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279561
• PubChem CID: 7198295

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6750886
• LogD (pH = 7.4): 3.6750886
• Log P: 3.6750886
• Molar Refractivity: 109.6934 cm^3
• Polarizability: 42.905212 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