2-(3-methoxyphenyl)-2-oxoethyl 4-aminobenzoate

• ChemBase ID: 56160
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1c(ccc(c1)C(=O)OCC(=O)c1cccc(c1)OC)N
• Canonical SMILES: COc1cccc(c1)C(=O)COC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C16H15NO4/c1-20-14-4-2-3-12(9-14)15(18)10-21-16(19)11-5-7-13(17)8-6-11/h2-9H,10,17H2,1H3
• InChIKey: QRNJOHAHRTYKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-oxoethyl 4-aminobenzoate
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-oxoethyl 4-aminobenzoate
• Synonyms: 2-(3-Methoxyphenyl)-2-oxoethyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD09560901
• PubChem SID: 162060923
• PubChem CID: 20098594

CALCULATED PROPERTIES

• Acid pKa: 13.571547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2218242
• LogD (pH = 7.4): 2.222341
• Log P: 2.222348
• Molar Refractivity: 79.1486 cm^3
• Polarizability: 29.899342 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false