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

• ChemBase ID: 214044
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H21NO7/c1-12-15-9-10-17(27-2)20(28-3)19(15)30-22(26)16(12)11-18(24)23-14-7-5-13(6-8-14)21(25)29-4/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: NSYIVNZTKSRAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269954
• PubChem CID: 4869364

CALCULATED PROPERTIES

• Acid pKa: 10.934223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7250664
• LogD (pH = 7.4): 2.7249413
• Log P: 2.7250679
• Molar Refractivity: 109.6831 cm^3
• Polarizability: 41.52492 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds