ethyl 2-[4-(trichloroprop-2-enamido)phenoxy]acetate

• ChemBase ID: 84132
• Molecular Formular: C13H12Cl3NO4
• Molecular Mass: 352.59768
• Monoisotopic Mass: 350.98319091
• SMILES: N(c1ccc(cc1)OCC(=O)OCC)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H12Cl3NO4/c1-2-20-10(18)7-21-9-5-3-8(4-6-9)17-13(19)11(14)12(15)16/h3-6H,2,7H2,1H3,(H,17,19)
• InChIKey: DMOUPQRBSLVVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(trichloroprop-2-enamido)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[4-(trichloroprop-2-enamido)phenoxy]acetate
• Synonyms: ethyl 2-{4-[(2,3,3-trichloroallanoyl)amino]phenoxy}acetate

Database IDs

• MDL Number: MFCD01764377
• PubChem SID: 162071248
• PubChem CID: 2781500

CALCULATED PROPERTIES

• Acid pKa: 13.254274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.933544
• LogD (pH = 7.4): 2.9335434
• Log P: 2.933544
• Molar Refractivity: 92.8251 cm^3
• Polarizability: 31.379076 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true