4-[(3E)-3-[(2E)-but-2-en-1-ylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase ID: 225277
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N1(C(=O)C/C(=C\C=C\C)/C1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: C/C=C/C=C/1\CC(=O)N(C1=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C16H15NO4/c1-3-4-5-12-10-15(19)17(16(12)20)13-6-8-14(9-7-13)21-11(2)18/h3-9H,10H2,1-2H3/b4-3+,12-5+
• InChIKey: NCJMNZBICZRFNV-ZDHPXMGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3E)-3-[(2E)-but-2-en-1-ylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3E)-3-[(2E)-but-2-en-1-ylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164281187
• PubChem CID: 6390236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.860574
• LogD (pH = 7.4): 1.8605821
• Log P: 1.8605822
• Molar Refractivity: 78.4581 cm^3
• Polarizability: 29.552732 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds