[4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C26H22N2O7S MolecularWeight: 506.52708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC4=C(C=C3)OCCO4)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC4=C(C=C3)OCCO4)OC

InChI

InChI=1S/C26H22N2O7S/c1-17-3-7-21(8-4-17)36(30,31)35-23-9-5-18(14-24(23)32-2)13-19(16-27)26(29)28-20-6-10-22-25(15-20)34-12-11-33-22/h3-10,13-15H,11-12H2,1-2H3,(H,28,29)