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

• ChemBase ID: 215837
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)/C(=C/c1ccccc1)/C)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1/C(=C/c1ccccc1)/C)c1ccccc1OC
• InChI: InChI=1S/C27H26N2O4/c1-19(17-20-9-5-4-6-10-20)26-27(31)28(23-11-7-8-12-24(23)33-3)18-25(30)29(26)21-13-15-22(32-2)16-14-21/h4-17,26H,18H2,1-3H3/b19-17+
• InChIKey: KEYURPTXUUETJX-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271747
• PubChem CID: 16406376

CALCULATED PROPERTIES

• Acid pKa: 9.40013
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.027012
• LogD (pH = 7.4): 4.0227494
• Log P: 4.027066
• Molar Refractivity: 126.8405 cm^3
• Polarizability: 48.938034 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds