(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(4-oxidanylpiperidin-1-yl)-1-phenyl-propoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(4-oxidanylpiperidin-1-yl)-1-phenyl-propoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(4-hydroxy-1-piperidyl)-1-phenyl-propoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(4-hydroxy-1-piperidinyl)-1-phenylpropoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(4-hydroxypiperidin-1-yl)-1-phenylpropoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(4-hydroxypiperidino)-1-phenyl-propoxy]benzonitrile; fumaric acid Formula: C25H27ClN2O6 MolecularWeight: 486.94468

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1O)CCC(C2=CC=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC1O)CCC(C2=CC=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H23ClN2O2.C4H4O4/c22-18-7-6-17(15-23)21(14-18)26-20(16-4-2-1-3-5-16)10-13-24-11-8-19(25)9-12-24;5-3(6)1-2-4(7)8/h1-7,14,19-20,25H,8-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+