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

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(3-oxidanylpyrrolidin-1-yl)-1-phenyl-propoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(3-hydroxypyrrolidin-1-yl)-1-phenyl-propoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(3-hydroxy-1-pyrrolidinyl)-1-phenylpropoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(3-hydroxypyrrolidin-1-yl)-1-phenylpropoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(3-hydroxypyrrolidino)-1-phenyl-propoxy]benzonitrile; fumaric acid Formula: C24H25ClN2O6 MolecularWeight: 472.9181

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC1O)CCC(C2=CC=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CC1O)CCC(C2=CC=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H21ClN2O2.C4H4O4/c21-17-7-6-16(13-22)20(12-17)25-19(15-4-2-1-3-5-15)9-11-23-10-8-18(24)14-23;5-3(6)1-2-4(7)8/h1-7,12,18-19,24H,8-11,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+