1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

• ChemBase ID: 216442
• Molecular Formular: C28H28N2O2
• Molecular Mass: 424.53412
• Monoisotopic Mass: 424.21507815
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)C)/C(=C/c1ccccc1)/C)c1c(cccc1C)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)CN(C(=O)C1/C(=C/c1ccccc1)/C)c1c(C)cccc1C
• InChI: InChI=1S/C28H28N2O2/c1-19-13-15-24(16-14-19)30-25(31)18-29(26-20(2)9-8-10-21(26)3)28(32)27(30)22(4)17-23-11-6-5-7-12-23/h5-17,27H,18H2,1-4H3/b22-17+
• InChIKey: UWNGXVXHVFDYTQ-OQKWZONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-4-(4-methylphenyl)-3-[(1E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

Database IDs

• PubChem SID: 164272352
• PubChem CID: 16406778

CALCULATED PROPERTIES

• Acid pKa: 9.445702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8826237
• LogD (pH = 7.4): 5.878784
• Log P: 5.8826733
• Molar Refractivity: 129.0377 cm^3
• Polarizability: 49.227787 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds