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

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[3-(methylaminomethyl)-2-propyl-phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[3-(methylaminomethyl)-2-propyl-phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[3-(methylaminomethyl)-2-propylphenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[3-(methylaminomethyl)-2-propylphenoxy]benzonitrile Traditional Name: 4-chloro-2-[3-(methylaminomethyl)-2-propyl-phenoxy]benzonitrile; fumaric acid Formula: C22H23ClN2O5 MolecularWeight: 430.88142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19ClN2O.C4H4O4/c1-3-5-16-14(12-21-2)6-4-7-17(16)22-18-10-15(19)9-8-13(18)11-20;5-3(6)1-2-4(7)8/h4,6-10,21H,3,5,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+