methyl (2Z)-3-[3,4-bis(acetyloxy)phenyl]-2-acetamidoprop-2-enoate

• ChemBase ID: 173218
• Molecular Formular: C16H17NO7
• Molecular Mass: 335.30868
• Monoisotopic Mass: 335.10050189
• SMILES: c1c(c(ccc1/C=C(\NC(=O)C)/C(=O)OC)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)/C(=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)/NC(=O)C
• InChI: InChI=1S/C16H17NO7/c1-9(18)17-13(16(21)22-4)7-12-5-6-14(23-10(2)19)15(8-12)24-11(3)20/h5-8H,1-4H3,(H,17,18)/b13-7-
• InChIKey: VBOWSRTYMGLZOV-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-[3,4-bis(acetyloxy)phenyl]-2-acetamidoprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-[3,4-bis(acetyloxy)phenyl]-2-acetamidoprop-2-enoate
• Synonyms: 2-(Acetylamino)-3-[3,4-bis(acetyloxy)phenyl]-2-propenoic Acid Methyl Ester; Methyl 2-Acetamido-3-(3,4-diacetoxyphenyl)-2-propenoate

Database IDs

• CAS Number: 170699-07-7
• PubChem SID: 164229128
• PubChem CID: 29983245

CALCULATED PROPERTIES

• Acid pKa: 12.554705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39284357
• LogD (pH = 7.4): 0.39284092
• Log P: 0.3928436
• Molar Refractivity: 83.1625 cm^3
• Polarizability: 32.160664 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 158-162°C

Safety Information

• Storage Condition: Refrigerator