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

• ChemBase ID: 214495
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H19NO6/c1-12-16-9-8-15(26-2)10-18(16)28-21(25)17(12)11-19(23)22-14-6-4-13(5-7-14)20(24)27-3/h4-10H,11H2,1-3H3,(H,22,23)
• InChIKey: GLBOMKMZUGAUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270405
• PubChem CID: 4967701

CALCULATED PROPERTIES

• Acid pKa: 10.950132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8827376
• LogD (pH = 7.4): 2.882617
• Log P: 2.8827393
• Molar Refractivity: 103.2199 cm^3
• Polarizability: 38.981564 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds