(2E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 193338
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: N1(C(=O)CC(C1=O)Cc1ccccc1)c1cc(/C=C/C(=O)O)ccc1
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)N1C(=O)CC(C1=O)Cc1ccccc1
• InChI: InChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24)/b10-9+
• InChIKey: JKKQCBJRXUMCQL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

Database IDs

• PubChem SID: 164249248
• PubChem CID: 5842840

CALCULATED PROPERTIES

• Acid pKa: 3.7794647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4503303
• LogD (pH = 7.4): -0.09933075
• Log P: 3.1723623
• Molar Refractivity: 93.2281 cm^3
• Polarizability: 35.53197 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds