1-(4-chlorophenyl)-1-oxopropan-2-yl 4-aminobenzoate

• ChemBase ID: 56180
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: c1cc(ccc1C(=O)OC(C)C(=O)c1ccc(cc1)Cl)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)OC(C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H14ClNO3/c1-10(15(19)11-2-6-13(17)7-3-11)21-16(20)12-4-8-14(18)9-5-12/h2-10H,18H2,1H3
• InChIKey: SVVXUELLJUNPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1-oxopropan-2-yl 4-aminobenzoate
• IUPAC Traditional name: 1-(4-chlorophenyl)-1-oxopropan-2-yl 4-aminobenzoate
• Synonyms: 2-(4-Chlorophenyl)-1-methyl-2-oxoethyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD12197715
• PubChem SID: 162060943
• PubChem CID: 46779171

CALCULATED PROPERTIES

• Acid pKa: 13.888773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5522656
• LogD (pH = 7.4): 3.552821
• Log P: 3.552828
• Molar Refractivity: 81.9841 cm^3
• Polarizability: 31.09878 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false