5-[2-[[2-(3-cyanophenyl)-2-oxidanyl-ethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate

Systemtic Name: 5-[2-[[2-(3-cyanophenyl)-2-oxidanyl-ethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate Openeye Name: 5-[2-[[2-(3-cyanophenyl)-2-hydroxy-ethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate CAS Name: 5-[2-[[2-(3-cyanophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate IUPAC Name: 5-[2-[[2-(3-cyanophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate Traditional Name: 5-[2-[[2-(3-cyanophenyl)-2-hydroxy-ethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate Formula: C22H20N2O7-2 MolecularWeight: 424.4034

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC=CC(=C3)C#N)O

Isomeric SMILES

CCC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC=CC(=C3)C#N)O

InChI

InChI=1S/C22H22N2O7/c1-2-16(24-12-17(25)15-5-3-4-14(8-15)11-23)9-13-6-7-18-19(10-13)31-22(30-18,20(26)27)21(28)29/h3-8,10,16-17,24-25H,2,9,12H2,1H3,(H,26,27)(H,28,29)/p-2