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

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]benzenecarbonitrile Openeye Name: 4-chloro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]benzonitrile Traditional Name: 4-chloro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]benzonitrile; fumaric acid Formula: C20H19ClN2O6 MolecularWeight: 418.82766

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Descriptors Computed from Structure

Canonical SMILES:

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC1=C(C(=CC=C1)OC2=C(C=CC(=C2)Cl)C#N)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H15ClN2O2.C4H4O4/c1-19-10-12-4-3-5-14(16(12)20-2)21-15-8-13(17)7-6-11(15)9-18;5-3(6)1-2-4(7)8/h3-8,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+