(E)-but-2-enedioic acid; 4-chloranyl-2-[4-(methylaminomethyl)-2-prop-2-enyl-phenoxy]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 4-chloranyl-2-[4-(methylaminomethyl)-2-prop-2-enyl-phenoxy]benzenecarbonitrile Openeye Name: 2-[2-allyl-4-(methylaminomethyl)phenoxy]-4-chloro-benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-chloro-2-[4-(methylaminomethyl)-2-prop-2-enylphenoxy]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 4-chloro-2-[4-(methylaminomethyl)-2-prop-2-enylphenoxy]benzonitrile Traditional Name: 2-[2-allyl-4-(methylaminomethyl)phenoxy]-4-chloro-benzonitrile; fumaric acid Formula: C22H21ClN2O5 MolecularWeight: 428.86554

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Descriptors Computed from Structure

Canonical SMILES:

CNCC1=CC(=C(C=C1)OC2=C(C=CC(=C2)Cl)C#N)CC=C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC1=CC(=C(C=C1)OC2=C(C=CC(=C2)Cl)C#N)CC=C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H17ClN2O.C4H4O4/c1-3-4-14-9-13(12-21-2)5-8-17(14)22-18-10-16(19)7-6-15(18)11-20;5-3(6)1-2-4(7)8/h3,5-10,21H,1,4,12H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+