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

• ChemBase ID: 225411
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)Cc2ccccc2)cc(c1O)O
• InChI: InChI=1S/C19H17NO5/c1-25-16-9-13(8-15(21)18(16)23)7-14-10-17(22)20(19(14)24)11-12-5-3-2-4-6-12/h2-9,21,23H,10-11H2,1H3/b14-7+
• InChIKey: CKLSIXOSXKZFIB-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281321
• PubChem CID: 56763614

CALCULATED PROPERTIES

• Acid pKa: 9.423711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.244271
• LogD (pH = 7.4): 2.2402582
• Log P: 2.2443223
• Molar Refractivity: 92.3621 cm^3
• Polarizability: 35.09858 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds