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

• ChemBase ID: 215833
• Molecular Formular: C27H26N2O2
• Molecular Mass: 410.50754
• Monoisotopic Mass: 410.19942808
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccccc1)/C(=C/c1ccccc1)/C)c1c(c(ccc1)C)C
• Canonical SMILES: C/C(=C\c1ccccc1)/C1N(c2ccccc2)C(=O)CN(C1=O)c1cccc(c1C)C
• InChI: InChI=1S/C27H26N2O2/c1-19-11-10-16-24(21(19)3)28-18-25(30)29(23-14-8-5-9-15-23)26(27(28)31)20(2)17-22-12-6-4-7-13-22/h4-17,26H,18H2,1-3H3/b20-17+
• InChIKey: JUMWMUFCPNLPTF-LVZFUZTISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271743
• PubChem CID: 16406374

CALCULATED PROPERTIES

• Acid pKa: 9.446557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3692026
• LogD (pH = 7.4): 5.3653703
• Log P: 5.3692517
• Molar Refractivity: 123.9965 cm^3
• Polarizability: 47.461372 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds