ethyl 2-(4-ethoxy-4-oxobutanamido)benzoate

• ChemBase ID: 168334
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1ccc(c(c1)NC(=O)CCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)Nc1ccccc1C(=O)OCC
• InChI: InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-8-6-5-7-11(12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
• InChIKey: YSBUWJGLBQDUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-ethoxy-4-oxobutanamido)benzoate
• IUPAC Traditional name: ethyl 2-(4-ethoxy-4-oxobutanamido)benzoate
• Synonyms: 2-[(4-Ethoxy-1,4-dioxobutyl)amino]benzoic Acid Ethyl Ester; 2-[(4-Ethoxy-1,4-dioxobutyl)amino]benzoic Acid Ethyl Ester

Database IDs

• CAS Number: 120572-43-2
• PubChem SID: 162262466
• PubChem CID: 4151417

CALCULATED PROPERTIES

• Acid pKa: 12.414973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5488057
• LogD (pH = 7.4): 2.548802
• Log P: 2.548806
• Molar Refractivity: 78.1059 cm^3
• Polarizability: 29.652948 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid