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

• ChemBase ID: 215996
• Molecular Formular: C27H25BrN2O4
• Molecular Mass: 521.4024
• Monoisotopic Mass: 520.09976929
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)Br)/C(=C/c1ccccc1)/C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1CC(=O)N(C(C1=O)/C(=C/c1ccccc1)/C)c1ccc(cc1)Br)OC
• InChI: InChI=1S/C27H25BrN2O4/c1-18(15-19-7-5-4-6-8-19)26-27(32)29(23-16-22(33-2)13-14-24(23)34-3)17-25(31)30(26)21-11-9-20(28)10-12-21/h4-16,26H,17H2,1-3H3/b18-15+
• InChIKey: SNHFSCHPAGJGLF-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271906
• PubChem CID: 16406481

CALCULATED PROPERTIES

• Acid pKa: 9.394634
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7957635
• LogD (pH = 7.4): 4.791447
• Log P: 4.795819
• Molar Refractivity: 134.4633 cm^3
• Polarizability: 51.647045 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds