(3E)-2,5-dioxo-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-1-carboxamide

• ChemBase ID: 225199
• Molecular Formular: C15H16N2O6
• Molecular Mass: 320.29734
• Monoisotopic Mass: 320.10083624
• SMILES: N1(C(=O)/C(=C/c2c(c(c(cc2)OC)OC)OC)/CC1=O)C(=O)N
• Canonical SMILES: COc1c(/C=C/2\CC(=O)N(C2=O)C(=O)N)ccc(c1OC)OC
• InChI: InChI=1S/C15H16N2O6/c1-21-10-5-4-8(12(22-2)13(10)23-3)6-9-7-11(18)17(14(9)19)15(16)20/h4-6H,7H2,1-3H3,(H2,16,20)/b9-6+
• InChIKey: ROYFTCILNPBGGV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2,5-dioxo-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3E)-2,5-dioxo-3-[(2,3,4-trimethoxyphenyl)methylidene]pyrrolidine-1-carboxamide

Database IDs

• PubChem SID: 164281109
• PubChem CID: 56698832

CALCULATED PROPERTIES

• Acid pKa: 14.119126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24302404
• LogD (pH = 7.4): 0.24302411
• Log P: 0.24302404
• Molar Refractivity: 80.06 cm^3
• Polarizability: 30.65079 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds