(E)-4-[3-(methylamino)-1-phenyl-propoxy]-4-oxidanylidene-but-2-enoic acid; 6-oxidanylidenecyclohexa-1,3-diene-1-carbonitrile

Systemtic Name: (E)-4-[3-(methylamino)-1-phenyl-propoxy]-4-oxidanylidene-but-2-enoic acid; 6-oxidanylidenecyclohexa-1,3-diene-1-carbonitrile Openeye Name: (E)-4-[3-(methylamino)-1-phenyl-propoxy]-4-oxo-but-2-enoic acid; 6-oxocyclohexa-1,3-diene-1-carbonitrile CAS Name: (E)-4-[3-(methylamino)-1-phenylpropoxy]-4-oxo-2-butenoic acid; 6-oxo-1-cyclohexa-1,3-dienecarbonitrile IUPAC Name: (E)-4-[3-(methylamino)-1-phenylpropoxy]-4-oxobut-2-enoic acid; 6-oxocyclohexa-1,3-diene-1-carbonitrile Traditional Name: 6-ketocyclohexa-1,3-diene-1-carbonitrile; (E)-4-keto-4-[3-(methylamino)-1-phenyl-propoxy]but-2-enoic acid Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(C1=CC=CC=C1)OC(=O)C=CC(=O)O.C1C=CC=C(C1=O)C#N

Isomeric SMILES

CNCCC(C1=CC=CC=C1)OC(=O)/C=C/C(=O)O.C1C=CC=C(C1=O)C#N

InChI

InChI=1S/C14H17NO4.C7H5NO/c1-15-10-9-12(11-5-3-2-4-6-11)19-14(18)8-7-13(16)17;8-5-6-3-1-2-4-7(6)9/h2-8,12,15H,9-10H2,1H3,(H,16,17);1-3H,4H2/b8-7+;