ethanedioic acid; 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]but-2-ynyl]-2-phenyl-indene-1,3-dione

Systemtic Name: ethanedioic acid; 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]but-2-ynyl]-2-phenyl-indene-1,3-dione Openeye Name: 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]but-2-ynyl]-2-phenyl-indane-1,3-dione; oxalic acid CAS Name: 2-[4-[4-(3-methoxyphenyl)-1-piperazinyl]but-2-ynyl]-2-phenylindene-1,3-dione; oxalic acid IUPAC Name: 2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]but-2-ynyl]-2-phenylindene-1,3-dione; oxalic acid Traditional Name: 2-[4-[4-(3-methoxyphenyl)piperazino]but-2-ynyl]-2-phenyl-indane-1,3-quinone; oxalic acid Formula: C32H30N2O7 MolecularWeight: 554.5898

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N2CCN(CC2)CC#CCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC=CC(=C1)N2CCN(CC2)CC#CCC3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5.C(=O)(C(=O)O)O

InChI

InChI=1S/C30H28N2O3.C2H2O4/c1-35-25-13-9-12-24(22-25)32-20-18-31(19-21-32)17-8-7-16-30(23-10-3-2-4-11-23)28(33)26-14-5-6-15-27(26)29(30)34;3-1(4)2(5)6/h2-6,9-15,22H,16-21H2,1H3;(H,3,4)(H,5,6)