(E)-but-2-enedioic acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperazin-1-yl]ethanol

Systemtic Name: (E)-but-2-enedioic acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperazin-1-yl]ethanol Openeye Name: fumaric acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]-2-quinolyl]piperazin-1-yl]ethanol CAS Name: (E)-2-butenedioic acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]-2-quinolinyl]-1-piperazinyl]ethanol IUPAC Name: (E)-but-2-enedioic acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperazin-1-yl]ethanol Traditional Name: fumaric acid; 2-[4-[4-[3-(trifluoromethyl)phenyl]-2-quinolyl]piperazino]ethanol Formula: C30H30F3N3O9 MolecularWeight: 633.56911

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCO)C2=NC3=CC=CC=C3C(=C2)C4=CC(=CC=C4)C(F)(F)F.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1N(CCN(C1)C2=NC3=CC=CC=C3C(=C2)C4=CC(=CC=C4)C(F)(F)F)CCO.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H22F3N3O.2C4H4O4/c23-22(24,25)17-5-3-4-16(14-17)19-15-21(26-20-7-2-1-6-18(19)20)28-10-8-27(9-11-28)12-13-29;2*5-3(6)1-2-4(7)8/h1-7,14-15,29H,8-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+