N-{4-[(3E)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl}acetamide

• ChemBase ID: 225042
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)NC(=O)C)cc(c1O)O
• InChI: InChI=1S/C20H18N2O6/c1-11(23)21-14-3-5-15(6-4-14)22-18(25)10-13(20(22)27)7-12-8-16(24)19(26)17(9-12)28-2/h3-9,24,26H,10H2,1-2H3,(H,21,23)/b13-7+
• InChIKey: UXRZEXOGQZMDNE-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280952
• PubChem CID: 52905638

CALCULATED PROPERTIES

• Acid pKa: 9.423289
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4154636
• LogD (pH = 7.4): 1.4114499
• Log P: 1.415518
• Molar Refractivity: 102.3901 cm^3
• Polarizability: 38.163795 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds