(E)-but-2-enedioic acid; 1-[4-(2-oxidanyl-3-quinolin-5-yloxy-propyl)piperazin-1-yl]-2,2-diphenyl-ethanone

Systemtic Name: (E)-but-2-enedioic acid; 1-[4-(2-oxidanyl-3-quinolin-5-yloxy-propyl)piperazin-1-yl]-2,2-diphenyl-ethanone Openeye Name: fumaric acid; 1-[4-[2-hydroxy-3-(5-quinolyloxy)propyl]piperazin-1-yl]-2,2-diphenyl-ethanone CAS Name: (E)-2-butenedioic acid; 1-[4-[2-hydroxy-3-(5-quinolinyloxy)propyl]-1-piperazinyl]-2,2-diphenylethanone IUPAC Name: (E)-but-2-enedioic acid; 1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone Traditional Name: fumaric acid; 1-[4-[2-hydroxy-3-(5-quinolyloxy)propyl]piperazino]-2,2-diphenyl-ethanone Formula: C72H74N6O18 MolecularWeight: 1311.38736

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1N(CCN(C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CC(O)COC4=CC=CC5=C4C=CC=N5.C1N(CCN(C1)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CC(O)COC4=CC=CC5=C4C=CC=N5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C30H31N3O3.3C4H4O4/c2*34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3*5-3(6)1-2-4(7)8/h2*1-16,25,29,34H,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+