ethyl (2E)-3-[4-(2-chloroacetamido)phenyl]prop-2-enoate

• ChemBase ID: 252371
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C(=C\c1ccc(NC(=O)CCl)cc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C13H14ClNO3/c1-2-18-13(17)8-5-10-3-6-11(7-4-10)15-12(16)9-14/h3-8H,2,9H2,1H3,(H,15,16)/b8-5+
• InChIKey: QRUXABHXBZSKQI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[4-(2-chloroacetamido)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[4-(2-chloroacetamido)phenyl]prop-2-enoate
• Synonyms: ethyl (2E)-3-{4-[(chloroacetyl)amino]phenyl}acrylate

Database IDs

• MDL Number: MFCD09040377
• PubChem SID: 164308281
• PubChem CID: 16227187

CALCULATED PROPERTIES

• Acid pKa: 13.489595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6471758
• LogD (pH = 7.4): 2.6471756
• Log P: 2.6471758
• Molar Refractivity: 72.1938 cm^3
• Polarizability: 26.863007 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%