N-{2-methyl-4-[3-methyl-4-(3-oxobutanamido)phenyl]phenyl}-3-oxobutanamide

• ChemBase ID: 108436
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: CC(=O)CC(=O)Nc1c(C)cc(cc1)c1cc(C)c(NC(=O)CC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)c1ccc(c(c1)C)NC(=O)CC(=O)C)CC(=O)C
• InChI: InChI=1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: CRRLDLPBQWRVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-4-[3-methyl-4-(3-oxobutanamido)phenyl]phenyl}-3-oxobutanamide
• IUPAC Traditional name: N-{2-methyl-4-[3-methyl-4-(3-oxobutanamido)phenyl]phenyl}-3-oxobutanamide
• Synonyms: N,N'-bis(ACETOACETYL)-o-TOLUIDINE; N,N'-(3,3'-Dimethyl-[1,1'-biphenyl]-4,4'-diyl)bis(3-oxobutanamide)

Database IDs

• CAS Number: 91-96-3
• EC Number: 202-111-1
• MDL Number: MFCD00026248
• PubChem SID: 162094456
• PubChem CID: 66686

CALCULATED PROPERTIES

• Acid pKa: 10.46472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.566438
• LogD (pH = 7.4): 3.566069
• Log P: 3.5664427
• Molar Refractivity: 110.793 cm^3
• Polarizability: 42.066128 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05207346

MP Biomedicals Rare Chemical collection