propan-2-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase ID: 211789
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)OC(C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)OC(C)C)OC
• InChI: InChI=1S/C23H24O7/c1-13(2)29-21(24)12-28-16-7-9-20-17(11-16)14(3)22(23(25)30-20)18-10-15(26-4)6-8-19(18)27-5/h6-11,13H,12H2,1-5H3
• InChIKey: PUJNCTQMCOMXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164267699
• PubChem CID: 4839131

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: 42.90504 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds