4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase ID: 225280
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)OC)/CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)OC(=O)C)cc(c1O)OC
• InChI: InChI=1S/C21H19NO7/c1-12(23)29-16-6-4-15(5-7-16)22-19(24)11-14(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3/b14-8+
• InChIKey: KOXYHBNITZAOAZ-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164281190
• PubChem CID: 56763494

CALCULATED PROPERTIES

• Acid pKa: 9.275631
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9308873
• LogD (pH = 7.4): 1.92526
• Log P: 1.9309627
• Molar Refractivity: 103.1418 cm^3
• Polarizability: 39.629116 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds