1,3-diethyl 2-[(4-chlorophenyl)formamido]propanedioate

• ChemBase ID: 287181
• Molecular Formular: C14H16ClNO5
• Molecular Mass: 313.73354
• Monoisotopic Mass: 313.0717003
• SMILES: O=C(OCC)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)
• InChIKey: KTKBMOLVXVIHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(4-chlorophenyl)formamido]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(4-chlorophenyl)formamido]propanedioate
• Synonyms: Diethyl 2-(4-chlorobenzamido)malonate

Database IDs

• CAS Number: 81918-01-6
• PubChem SID: 180672712
• PubChem CID: 13540809

CALCULATED PROPERTIES

• Acid pKa: 10.543313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.595975
• LogD (pH = 7.4): 2.595667
• Log P: 2.1293123
• Molar Refractivity: 75.938 cm^3
• Polarizability: 29.590824 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%