methyl 4,5-dimethoxy-2-(3,4,5-trimethoxybenzamido)benzoate

• ChemBase ID: 180678
• Molecular Formular: C20H23NO8
• Molecular Mass: 405.39852
• Monoisotopic Mass: 405.1423667
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C20H23NO8/c1-24-14-9-12(20(23)29-6)13(10-15(14)25-2)21-19(22)11-7-16(26-3)18(28-5)17(8-11)27-4/h7-10H,1-6H3,(H,21,22)
• InChIKey: WMQZGOXHDRFOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-(3,4,5-trimethoxybenzamido)benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-(3,4,5-trimethoxybenzamido)benzoate

Database IDs

• PubChem SID: 164236588
• PubChem CID: 1712580

CALCULATED PROPERTIES

• Acid pKa: 10.032312
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9302392
• LogD (pH = 7.4): 2.9292903
• Log P: 2.9302514
• Molar Refractivity: 105.9328 cm^3
• Polarizability: 40.050446 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds