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

• ChemBase ID: 225052
• Molecular Formular: C19H15NO7
• Molecular Mass: 369.3249
• Monoisotopic Mass: 369.08485183
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc3c(c2)OCO3)cc(c1O)O
• InChI: InChI=1S/C19H15NO7/c1-25-16-6-10(5-13(21)18(16)23)4-11-7-17(22)20(19(11)24)12-2-3-14-15(8-12)27-9-26-14/h2-6,8,21,23H,7,9H2,1H3/b11-4+
• InChIKey: BWMXNPHWGKCZDZ-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280962
• PubChem CID: 52905649

CALCULATED PROPERTIES

• Acid pKa: 9.423297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8009866
• LogD (pH = 7.4): 1.796973
• Log P: 1.8010411
• Molar Refractivity: 93.294 cm^3
• Polarizability: 35.785225 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds