methyl 2-(2-chloro-2-phenylacetamido)benzoate

• ChemBase ID: 72424
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)C(c1ccccc1)Cl
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C16H14ClNO3/c1-21-16(20)12-9-5-6-10-13(12)18-15(19)14(17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,19)
• InChIKey: IPWFLSTZUNYNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloro-2-phenylacetamido)benzoate
• IUPAC Traditional name: methyl 2-(2-chloro-2-phenylacetamido)benzoate
• Synonyms: Methyl 2-{[chloro(phenyl)acetyl]amino}benzoate

Database IDs

• PubChem SID: 162104293
• PubChem CID: 43398522

CALCULATED PROPERTIES

• Acid pKa: 11.709757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3382063
• LogD (pH = 7.4): 4.3381863
• Log P: 4.3382063
• Molar Refractivity: 82.0574 cm^3
• Polarizability: 31.05629 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT