(E)-but-2-enedioic acid; 4-chloranyl-2-[3-(dimethylaminomethyl)-2-propyl-phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(dimethylaminomethyl)-2-propyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-propyl-phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-propylphenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(dimethylaminomethyl)-2-propylphenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(dimethylaminomethyl)-2-propyl-phenoxy]benzonitrile; fumaric acid Formula: C23H25ClN2O5 MolecularWeight: 444.908

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H21ClN2O.C4H4O4/c1-4-6-17-15(13-22(2)3)7-5-8-18(17)23-19-11-16(20)10-9-14(19)12-21;5-3(6)1-2-4(7)8/h5,7-11H,4,6,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+