3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide

• ChemBase ID: 107841
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: CC(=O)CC(=O)Nc1ccc(NC(=O)CC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)CC(=O)C)CC(=O)C
• InChI: InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: OWGNKUKYZPVEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide
• IUPAC Traditional name: 3-oxo-N-[4-(3-oxobutanamido)phenyl]butanamide
• Synonyms: N,N'-(1,4-Phenylene)bis(3-oxobutanamide); N,N'-DIACETOACET-p-PHENYLENEDIAMINE

Database IDs

• CAS Number: 24731-73-5
• MDL Number: MFCD00026257
• PubChem SID: 162106089
• PubChem CID: 90595

CALCULATED PROPERTIES

• Acid pKa: 10.428497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8923694
• LogD (pH = 7.4): 0.89196813
• Log P: 0.8923745
• Molar Refractivity: 75.5744 cm^3
• Polarizability: 27.650818 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05205186

MP Biomedicals Rare Chemical collection