2-(3-azanyl-1-phenyl-propoxy)-5-fluoranyl-4-methyl-benzenecarbonitrile; (E)-but-2-enedioic acid

Systemtic Name: 2-(3-azanyl-1-phenyl-propoxy)-5-fluoranyl-4-methyl-benzenecarbonitrile; (E)-but-2-enedioic acid Openeye Name: 2-(3-amino-1-phenyl-propoxy)-5-fluoro-4-methyl-benzonitrile; fumaric acid CAS Name: 2-(3-amino-1-phenylpropoxy)-5-fluoro-4-methylbenzonitrile; (E)-2-butenedioic acid IUPAC Name: 2-(3-amino-1-phenylpropoxy)-5-fluoro-4-methylbenzonitrile; (E)-but-2-enedioic acid Traditional Name: 2-(3-amino-1-phenyl-propoxy)-5-fluoro-4-methyl-benzonitrile; fumaric acid Formula: C21H21FN2O5 MolecularWeight: 400.400243

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=C1)OC(CCN)C2=CC=CC=C2)C#N)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C(C(=C1)OC(CCN)C2=CC=CC=C2)C#N)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17FN2O.C4H4O4/c1-12-9-17(14(11-20)10-15(12)18)21-16(7-8-19)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h2-6,9-10,16H,7-8,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+