4,5-dimethoxy-2-(2-methylprop-2-enamido)benzoic acid

• ChemBase ID: 192781
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c1(c(NC(=O)C(=C)C)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C(=C)C)c(cc1OC)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-7(2)12(15)14-9-6-11(19-4)10(18-3)5-8(9)13(16)17/h5-6H,1H2,2-4H3,(H,14,15)(H,16,17)
• InChIKey: NCPKOEHRRNRQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(2-methylprop-2-enamido)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(2-methylprop-2-enamido)benzoic acid

Database IDs

• PubChem SID: 164248691
• PubChem CID: 906294

CALCULATED PROPERTIES

• Acid pKa: 3.6158168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47493333
• LogD (pH = 7.4): -0.98241776
• Log P: 2.35504
• Molar Refractivity: 70.1084 cm^3
• Polarizability: 26.081572 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds