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

• ChemBase ID: 84131
• Molecular Formular: C14H14Cl3NO4
• Molecular Mass: 366.62426
• Monoisotopic Mass: 364.99884097
• SMILES: N(c1ccc(cc1)OC(C(=O)OCC)C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl)C
• InChI: InChI=1S/C14H14Cl3NO4/c1-3-21-14(20)8(2)22-10-6-4-9(5-7-10)18-13(19)11(15)12(16)17/h4-8H,3H2,1-2H3,(H,18,19)
• InChIKey: AYUDEACANRFKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764374
• PubChem SID: 162071247
• PubChem CID: 2781499

CALCULATED PROPERTIES

• Acid pKa: 13.246892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5023081
• LogD (pH = 7.4): 3.5023077
• Log P: 3.5023081
• Molar Refractivity: 97.319 cm^3
• Polarizability: 33.195595 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true