2-(acetyloxy)-4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl acetate

• ChemBase ID: 305230
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(c(ccc(c1)/C=C/C(=O)N)OC(=O)C)OC(=O)C
• Canonical SMILES: NC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H13NO5/c1-8(15)18-11-5-3-10(4-6-13(14)17)7-12(11)19-9(2)16/h3-7H,1-2H3,(H2,14,17)/b6-4+
• InChIKey: DUWHMOBTGPUYEL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl acetate
• Synonyms: NPD; 3,4-Diacetoxycinnamamide

Database IDs

• CAS Number: 129488-34-2

CALCULATED PROPERTIES

• Acid pKa: 15.323477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54366463
• LogD (pH = 7.4): 0.5436656
• Log P: 0.5436656
• Molar Refractivity: 67.1469 cm^3
• Polarizability: 25.810028 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder