5-(2-chloroacetamido)-2-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 84140
• Molecular Formular: C12H14ClNO5
• Molecular Mass: 287.69626
• Monoisotopic Mass: 287.05605023
• SMILES: N(c1ccc(c(c1)C(=O)O)OCCOC)C(=O)CCl
• Canonical SMILES: COCCOc1ccc(cc1C(=O)O)NC(=O)CCl
• InChI: InChI=1S/C12H14ClNO5/c1-18-4-5-19-10-3-2-8(14-11(15)7-13)6-9(10)12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YZGYCKLTABPPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetamido)-2-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 5-(2-chloroacetamido)-2-(2-methoxyethoxy)benzoic acid
• Synonyms: 5-[(2-chloroacetyl)amino]-2-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD01764418
• PubChem SID: 162071256
• PubChem CID: 2781514

CALCULATED PROPERTIES

• Acid pKa: 3.5418022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75021625
• LogD (pH = 7.4): -2.1612391
• Log P: 1.2012361
• Molar Refractivity: 70.4371 cm^3
• Polarizability: 26.422804 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true