ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase ID: 220071
• Molecular Formular: C24H24O8
• Molecular Mass: 440.44256
• Monoisotopic Mass: 440.14711773
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24O8/c1-5-31-24(27)18(12-19(25)14-6-8-15(28-2)9-7-14)17-13-21(26)32-22-16(17)10-11-20(29-3)23(22)30-4/h6-11,13,18H,5,12H2,1-4H3
• InChIKey: LBUGNBJBMLKAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

Database IDs

• PubChem SID: 164275981
• PubChem CID: 17571925

CALCULATED PROPERTIES

• Acid pKa: 12.993249
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6583216
• LogD (pH = 7.4): 2.6583204
• Log P: 2.6583216
• Molar Refractivity: 115.6623 cm^3
• Polarizability: 44.766445 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds