(E)-but-2-enedioic acid; 4-chloranyl-2-[4-(methylamino)-1-phenyl-butan-2-yl]oxy-benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[4-(methylamino)-1-phenyl-butan-2-yl]oxy-benzenecarbonitrile Openeye Name: 2-[1-benzyl-3-(methylamino)propoxy]-4-chloro-benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[4-(methylamino)-1-phenylbutan-2-yl]oxybenzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[4-(methylamino)-1-phenylbutan-2-yl]oxybenzonitrile Traditional Name: 2-[1-benzyl-3-(methylamino)propoxy]-4-chloro-benzonitrile; fumaric acid Formula: C22H23ClN2O5 MolecularWeight: 430.88142

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(CC1=CC=CC=C1)OC2=C(C=CC(=C2)Cl)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCCC(CC1=CC=CC=C1)OC2=C(C=CC(=C2)Cl)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19ClN2O.C4H4O4/c1-21-10-9-17(11-14-5-3-2-4-6-14)22-18-12-16(19)8-7-15(18)13-20;5-3(6)1-2-4(7)8/h2-8,12,17,21H,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+