ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate

• ChemBase ID: 220055
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C23H23NO7/c1-5-30-22(26)15-8-6-7-9-17(15)24-19(25)12-16-13(2)14-10-11-18(28-3)21(29-4)20(14)31-23(16)27/h6-11H,5,12H2,1-4H3,(H,24,25)
• InChIKey: BYOJGYYRFLOIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate
• IUPAC Traditional name: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzoate

Database IDs

• PubChem SID: 164275965
• PubChem CID: 4869216

CALCULATED PROPERTIES

• Acid pKa: 10.89755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7318742
• LogD (pH = 7.4): 3.731738
• Log P: 3.731876
• Molar Refractivity: 114.4317 cm^3
• Polarizability: 43.360188 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds