methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 197710
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1ccc2c(c1)oc(=O)cc2C)OC
• InChI: InChI=1S/C22H21NO8/c1-12-7-21(25)31-17-8-13(5-6-14(12)17)30-11-20(24)23-16-10-19(28-3)18(27-2)9-15(16)22(26)29-4/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: SNQSUPOPEYJQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164253620
• PubChem CID: 4366632

CALCULATED PROPERTIES

• Acid pKa: 11.568551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1755023
• LogD (pH = 7.4): 3.1754744
• Log P: 3.1755025
• Molar Refractivity: 111.6074 cm^3
• Polarizability: 42.236687 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds