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

Systemtic Name: (E)-but-2-enedioic acid; 3-fluoranyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]-4-methyl-benzenecarbonitrile Openeye Name: 3-fluoro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]-4-methyl-benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-fluoro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]-4-methylbenzonitrile IUPAC Name: (E)-but-2-enedioic acid; 3-fluoro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]-4-methylbenzonitrile Traditional Name: 3-fluoro-2-[2-methoxy-3-(methylaminomethyl)phenoxy]-4-methyl-benzonitrile; fumaric acid Formula: C21H21FN2O6 MolecularWeight: 416.399643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C#N)OC2=CC=CC(=C2OC)CNC)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C(=C(C=C1)C#N)OC2=CC=CC(=C2OC)CNC)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17FN2O2.C4H4O4/c1-11-7-8-12(9-19)17(15(11)18)22-14-6-4-5-13(10-20-2)16(14)21-3;5-3(6)1-2-4(7)8/h4-8,20H,10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+