Molecule ID: 71627216

IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(4E)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopenta-1,4-dienyl]isoindole-1,3-dione

Description: The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.

SMILES: COc1cc(/C=C/C(=O)C(=Cc2ccc3c(c2)C(=O)N(C2CCC(O)=NC2=O)C3=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][=Branch1][C][/C][=C][/C][=Branch1][C][=O][C][=Branch2][Ring2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][Ring1][#C][=O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][N][O]

InChI: InChI=1S/C35H28N2O10/c1-46-30-17-19(6-12-28(30)40)4-10-26(38)24(27(39)11-5-20-7-13-29(41)31(18-20)47-2)16-21-3-8-22-23(15-21)35(45)37(34(22)44)25-9-14-32(42)36-33(25)43/h3-8,10-13,15-18,25,40-41H,9,14H2,1-2H3,(H,36,42,43)/b10-4+,11-5+

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 3.5