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

• ChemBase ID: 225045
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)C(=O)C)cc(c1O)O
• InChI: InChI=1S/C20H17NO6/c1-11(22)13-3-5-15(6-4-13)21-18(24)10-14(20(21)26)7-12-8-16(23)19(25)17(9-12)27-2/h3-9,23,25H,10H2,1-2H3/b14-7+
• InChIKey: RGCOFPLZLBDVTR-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280955
• PubChem CID: 52905641

CALCULATED PROPERTIES

• Acid pKa: 9.423296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7354009
• LogD (pH = 7.4): 1.7313871
• Log P: 1.7354552
• Molar Refractivity: 97.9299 cm^3
• Polarizability: 37.002827 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds