(3E)-1-(2-phenylethyl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase ID: 225395
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: N1(C(=O)/C(=C/c2c(cc(c(c2)OC)OC)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\CC(=O)N(C1=O)CCc1ccccc1)OC
• InChI: InChI=1S/C22H23NO5/c1-26-18-14-20(28-3)19(27-2)12-16(18)11-17-13-21(24)23(22(17)25)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3/b17-11+
• InChIKey: RDNFLBBKZDNQDG-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-(2-phenylethyl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-1-(2-phenylethyl)-3-[(2,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281305
• PubChem CID: 56763599

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8247716
• LogD (pH = 7.4): 2.8247716
• Log P: 2.8247716
• Molar Refractivity: 106.0817 cm^3
• Polarizability: 40.754852 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds