ethyl 2-[4-(2-chloroacetamido)phenoxy]propanoate

• ChemBase ID: 84130
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: O(c1ccc(cc1)NC(=O)CCl)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)NC(=O)CCl)C
• InChI: InChI=1S/C13H16ClNO4/c1-3-18-13(17)9(2)19-11-6-4-10(5-7-11)15-12(16)8-14/h4-7,9H,3,8H2,1-2H3,(H,15,16)
• InChIKey: NYOUGYWJUVWPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-chloroacetamido)phenoxy]propanoate
• IUPAC Traditional name: ethyl 2-[4-(2-chloroacetamido)phenoxy]propanoate
• Synonyms: ethyl 2-{4-[(2-chloroacetyl)amino]phenoxy}propanoate

Database IDs

• MDL Number: MFCD00662283
• PubChem SID: 162071246
• PubChem CID: 2781497

CALCULATED PROPERTIES

• Acid pKa: 13.925993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1400783
• LogD (pH = 7.4): 2.140078
• Log P: 2.1400783
• Molar Refractivity: 72.2336 cm^3
• Polarizability: 27.759947 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true