methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase ID: 220053
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C22H20O7/c1-26-18-10-9-14-15(12-19(24)29-20(14)21(18)27-2)16(22(25)28-3)11-17(23)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3
• InChIKey: VLMJLKLNBMOTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

Database IDs

• PubChem SID: 164275963
• PubChem CID: 17571910

CALCULATED PROPERTIES

• Acid pKa: 12.824449
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.459185
• LogD (pH = 7.4): 2.4591832
• Log P: 2.459185
• Molar Refractivity: 104.4505 cm^3
• Polarizability: 40.393604 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