2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzamide

• ChemBase ID: 189592
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(c(NC(=O)/C=C/c2cc(c(cc2)OC)OC)cccc1)C(=O)N
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)N)ccc1OC
• InChI: InChI=1S/C18H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(21)20-14-6-4-3-5-13(14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)/b10-8+
• InChIKey: ONMHFSWEICUVPJ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzamide
• IUPAC Traditional name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzamide

Database IDs

• PubChem SID: 164245502
• PubChem CID: 667565

CALCULATED PROPERTIES

• Acid pKa: 12.877248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7556858
• LogD (pH = 7.4): 2.7556849
• Log P: 2.7556858
• Molar Refractivity: 93.342 cm^3
• Polarizability: 34.351215 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds