5-[2-[[2-(4-cyanophenyl)-2-oxidanyl-ethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

Systemtic Name: 5-[2-[[2-(4-cyanophenyl)-2-oxidanyl-ethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Openeye Name: 5-[2-[[2-(4-cyanophenyl)-2-hydroxy-ethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate CAS Name: 5-[2-[[2-(4-cyanophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate IUPAC Name: 5-[2-[[2-(4-cyanophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Traditional Name: 5-[2-[[2-(4-cyanophenyl)-2-hydroxy-ethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate Formula: C21H18N2O7-2 MolecularWeight: 410.37682

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O7/c1-12(23-11-16(24)15-5-2-13(10-22)3-6-15)8-14-4-7-17-18(9-14)30-21(29-17,19(25)26)20(27)28/h2-7,9,12,16,23-24H,8,11H2,1H3,(H,25,26)(H,27,28)/p-2