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

• ChemBase ID: 56157
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1(ccc(cc1)C(=O)OC(C(=O)c1ccc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(OC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C17H17NO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,18H2,1-2H3
• InChIKey: IQKYKZPHTUXGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1-oxopropan-2-yl 4-aminobenzoate
• IUPAC Traditional name: 1-(4-methylphenyl)-1-oxopropan-2-yl 4-aminobenzoate
• Synonyms: 1-Methyl-2-(4-methylphenyl)-2-oxoethyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD12197710
• PubChem SID: 162060920
• PubChem CID: 46779164

CALCULATED PROPERTIES

• Acid pKa: 14.07356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4616215
• LogD (pH = 7.4): 3.4621973
• Log P: 3.462205
• Molar Refractivity: 82.2205 cm^3
• Polarizability: 30.977697 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