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

• ChemBase ID: 225046
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/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)O
• InChI: InChI=1S/C20H17NO7/c1-11(22)28-15-5-3-14(4-6-15)21-18(24)10-13(20(21)26)7-12-8-16(23)19(25)17(9-12)27-2/h3-9,23,25H,10H2,1-2H3/b13-7+
• InChIKey: BQQFXFKFFSCIOS-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280956
• PubChem CID: 52905642

CALCULATED PROPERTIES

• Acid pKa: 9.423297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.785014
• LogD (pH = 7.4): 1.7810005
• Log P: 1.7850686
• Molar Refractivity: 98.6595 cm^3
• Polarizability: 37.729454 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds