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

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[2-ethyl-3-(methylaminomethyl)phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[2-ethyl-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[2-ethyl-3-(methylaminomethyl)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[2-ethyl-3-(methylaminomethyl)phenoxy]benzonitrile Traditional Name: 4-chloro-2-[2-ethyl-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid Formula: C21H21ClN2O5 MolecularWeight: 416.85484

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CNC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC1=C(C=CC=C1OC2=C(C=CC(=C2)Cl)C#N)CNC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17ClN2O.C4H4O4/c1-3-15-13(11-20-2)5-4-6-16(15)21-17-9-14(18)8-7-12(17)10-19;5-3(6)1-2-4(7)8/h4-9,20H,3,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+