(E)-but-2-enedioic acid; 4-chloranyl-2-[5-methyl-1-(methylamino)hexan-3-yl]oxy-benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[5-methyl-1-(methylamino)hexan-3-yl]oxy-benzenecarbonitrile Openeye Name: 4-chloro-2-[3-methyl-1-[2-(methylamino)ethyl]butoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[5-methyl-1-(methylamino)hexan-3-yl]oxybenzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[5-methyl-1-(methylamino)hexan-3-yl]oxybenzonitrile Traditional Name: 4-chloro-2-[3-methyl-1-[2-(methylamino)ethyl]butoxy]benzonitrile; fumaric acid Formula: C19H25ClN2O5 MolecularWeight: 396.8652

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CCNC)OC1=C(C=CC(=C1)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)CC(CCNC)OC1=C(C=CC(=C1)Cl)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H21ClN2O.C4H4O4/c1-11(2)8-14(6-7-18-3)19-15-9-13(16)5-4-12(15)10-17;5-3(6)1-2-4(7)8/h4-5,9,11,14,18H,6-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+