(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate CAS Name: (E)-2-cyano-3-(4-dimethylaminophenyl)-2-propenoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate Traditional Name: (E)-2-cyano-3-(4-dimethylaminophenyl)acrylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C22H21ClN2O4 MolecularWeight: 412.86614

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C22H21ClN2O4/c1-25(2)18-6-4-15(5-7-18)10-17(13-24)22(26)29-14-16-11-19(23)21-20(12-16)27-8-3-9-28-21/h4-7,10-12H,3,8-9,14H2,1-2H3/b17-10+