(3E)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225520
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: N1C(=O)/C(=C/c2c(cc(c(c2)OC)OC)OC)/CC1=O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\CC(=O)NC1=O)OC
• InChI: InChI=1S/C14H15NO5/c1-18-10-7-12(20-3)11(19-2)5-8(10)4-9-6-13(16)15-14(9)17/h4-5,7H,6H2,1-3H3,(H,15,16,17)/b9-4+
• InChIKey: XGTBQCVCZRLSLD-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281430
• PubChem CID: 56763710

CALCULATED PROPERTIES

• Acid pKa: 9.869949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58794296
• LogD (pH = 7.4): 0.58650875
• Log P: 0.58796126
• Molar Refractivity: 71.8174 cm^3
• Polarizability: 27.531448 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds