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

• ChemBase ID: 225339
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1C(=O)/C(=C/c2cc(c(cc2)O)OC)/CC1=O
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\CC(=O)NC1=O
• InChI: InChI=1S/C12H11NO4/c1-17-10-5-7(2-3-9(10)14)4-8-6-11(15)13-12(8)16/h2-5,14H,6H2,1H3,(H,13,15,16)/b8-4+
• InChIKey: ZGCGRFWUVCBPSM-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281249
• PubChem CID: 44627217

CALCULATED PROPERTIES

• Acid pKa: 9.562519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5997012
• LogD (pH = 7.4): 0.5967832
• Log P: 0.5997385
• Molar Refractivity: 60.8719 cm^3
• Polarizability: 23.085388 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds