(E)-but-2-enedioic acid; (5-butoxy-2-fluoranyl-phenyl)methyl piperazine-1-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; (5-butoxy-2-fluoranyl-phenyl)methyl piperazine-1-carboxylate Openeye Name: (5-butoxy-2-fluoro-phenyl)methyl piperazine-1-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-piperazinecarboxylic acid (5-butoxy-2-fluorophenyl)methyl ester IUPAC Name: (E)-but-2-enedioic acid; (5-butoxy-2-fluorophenyl)methyl piperazine-1-carboxylate Traditional Name: fumaric acid; piperazine-1-carboxylic acid (5-butoxy-2-fluoro-benzyl) ester Formula: C20H27FN2O7 MolecularWeight: 426.435983

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC(=C(C=C1)F)COC(=O)N2CCNCC2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCOC1=CC(=C(C=C1)F)COC(=O)N2CCNCC2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H23FN2O3.C4H4O4/c1-2-3-10-21-14-4-5-15(17)13(11-14)12-22-16(20)19-8-6-18-7-9-19;5-3(6)1-2-4(7)8/h4-5,11,18H,2-3,6-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+