(3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225517
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: N1(C(=O)/C(=C/c2c(cc(c(c2)OC)OC)OC)/CC1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\CC(=O)N(C1=O)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C21H19NO7/c1-25-16-10-18(27-3)17(26-2)7-12(16)6-13-8-20(23)22(21(13)24)14-4-5-15-19(9-14)29-11-28-15/h4-7,9-10H,8,11H2,1-3H3/b13-6+
• InChIKey: MEBBOJRDJPBTJY-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281427
• PubChem CID: 56763707

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0928264
• LogD (pH = 7.4): 2.0928292
• Log P: 2.0928292
• Molar Refractivity: 102.2586 cm^3
• Polarizability: 39.58123 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds