(E)-but-2-enedioic acid; 1-(4-chlorophenyl)-1-piperidin-1-yl-1-(pyridin-2-ylmethoxy)pentan-2-one

Systemtic Name: (E)-but-2-enedioic acid; 1-(4-chlorophenyl)-1-piperidin-1-yl-1-(pyridin-2-ylmethoxy)pentan-2-one Openeye Name: 1-(4-chlorophenyl)-1-(1-piperidyl)-1-(2-pyridylmethoxy)pentan-2-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(4-chlorophenyl)-1-(1-piperidinyl)-1-(2-pyridinylmethoxy)-2-pentanone IUPAC Name: (E)-but-2-enedioic acid; 1-(4-chlorophenyl)-1-piperidin-1-yl-1-(pyridin-2-ylmethoxy)pentan-2-one Traditional Name: 1-(4-chlorophenyl)-1-piperidino-1-(2-pyridylmethoxy)pentan-2-one; fumaric acid Formula: C26H31ClN2O6 MolecularWeight: 502.98714

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C(C1=CC=C(C=C1)Cl)(N2CCCCC2)OCC3=CC=CC=N3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCC(=O)C(C1=CC=C(C=C1)Cl)(N2CCCCC2)OCC3=CC=CC=N3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H27ClN2O2.C4H4O4/c1-2-8-21(26)22(25-15-6-3-7-16-25,18-10-12-19(23)13-11-18)27-17-20-9-4-5-14-24-20;5-3(6)1-2-4(7)8/h4-5,9-14H,2-3,6-8,15-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+