methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoate

• ChemBase ID: 220326
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(CC(=O)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2C(C(=O)OC)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H22O8/c1-27-14-6-7-15-16(12-22(25)31-20(15)10-14)17(23(26)30-4)11-18(24)13-5-8-19(28-2)21(9-13)29-3/h5-10,12,17H,11H2,1-4H3
• InChIKey: BZKYKIFYRIXXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-2-oxochromen-4-yl)-4-oxobutanoate

Database IDs

• PubChem SID: 164276236
• PubChem CID: 17572149

CALCULATED PROPERTIES

• Acid pKa: 12.897288
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3015137
• LogD (pH = 7.4): 2.3015122
• Log P: 2.3015137
• Molar Refractivity: 110.9137 cm^3
• Polarizability: 42.93156 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds