methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase ID: 219823
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(CC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1cc(=O)oc2c1ccc(c2)OC)C(=O)OC
• InChI: InChI=1S/C22H20O7/c1-26-14-6-4-13(5-7-14)19(23)11-18(22(25)28-3)17-12-21(24)29-20-10-15(27-2)8-9-16(17)20/h4-10,12,18H,11H2,1-3H3
• InChIKey: VXEIWQOCQTZDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275733
• PubChem CID: 17571708

CALCULATED PROPERTIES

• Acid pKa: 13.031254
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.459185
• LogD (pH = 7.4): 2.459184
• Log P: 2.459185
• Molar Refractivity: 104.4505 cm^3
• Polarizability: 40.389206 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds