(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(pyrrolidin-1-ylmethyl)phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(pyrrolidin-1-ylmethyl)phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(pyrrolidin-1-ylmethyl)phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(1-pyrrolidinylmethyl)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(pyrrolidin-1-ylmethyl)phenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(pyrrolidinomethyl)phenoxy]benzonitrile; fumaric acid Formula: C22H21ClN2O5 MolecularWeight: 428.86554

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=CC(=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)CC2=CC(=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H17ClN2O.C4H4O4/c19-16-7-6-15(12-20)18(11-16)22-17-5-3-4-14(10-17)13-21-8-1-2-9-21;5-3(6)1-2-4(7)8/h3-7,10-11H,1-2,8-9,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+