(E)-but-2-enedioic acid; 2-[3-(tert-butylamino)-2-oxidanyl-propoxy]-5-phenylmethoxy-pyridine-3-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 2-[3-(tert-butylamino)-2-oxidanyl-propoxy]-5-phenylmethoxy-pyridine-3-carbonitrile Openeye Name: 5-benzyloxy-2-[3-(tert-butylamino)-2-hydroxy-propoxy]pyridine-3-carbonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-phenylmethoxy-3-pyridinecarbonitrile IUPAC Name: (E)-but-2-enedioic acid; 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-phenylmethoxypyridine-3-carbonitrile Traditional Name: 5-benzoxy-2-[3-(tert-butylamino)-2-hydroxy-propoxy]nicotinonitrile; fumaric acid Formula: C24H29N3O7 MolecularWeight: 471.50296

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=NC=C(C=C1C#N)OCC2=CC=CC=C2)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NCC(COC1=NC=C(C=C1C#N)OCC2=CC=CC=C2)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H25N3O3.C4H4O4/c1-20(2,3)23-11-17(24)14-26-19-16(10-21)9-18(12-22-19)25-13-15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-9,12,17,23-24H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+