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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1CCC(C2=CC=CC=C2)OC3=C(C=CC(=C3)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1COCCN1CCC(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/c21-18-7-6-17(15-22)20(14-18)25-19(16-4-2-1-3-5-16)8-9-23-10-12-24-13-11-23;5-3(6)1-2-4(7)8/h1-7,14,19H,8-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+