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

• ChemBase ID: 225113
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: N1(C(=O)/C(=C/c2cc(c(cc2)O)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-25-18-12-15(7-8-17(18)22)11-16-13-19(23)21(20(16)24)10-9-14-5-3-2-4-6-14/h2-8,11-12,22H,9-10,13H2,1H3/b16-11+
• InChIKey: YYEOPBQYBHCFNZ-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281023
• PubChem CID: 56723682

CALCULATED PROPERTIES

• Acid pKa: 9.856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8365297
• LogD (pH = 7.4): 2.8350418
• Log P: 2.8365488
• Molar Refractivity: 95.1362 cm^3
• Polarizability: 36.317944 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds