2-[4-[1-(2-tert-butyl-4-methoxy-phenyl)-2-oxidanyl-propyl]-3-methyl-piperazin-1-yl]benzoic acid

Systemtic Name: 2-[4-[1-(2-tert-butyl-4-methoxy-phenyl)-2-oxidanyl-propyl]-3-methyl-piperazin-1-yl]benzoic acid Openeye Name: 2-[4-[1-(2-tert-butyl-4-methoxy-phenyl)-2-hydroxy-propyl]-3-methyl-piperazin-1-yl]benzoic acid CAS Name: 2-[4-[1-(2-tert-butyl-4-methoxyphenyl)-2-hydroxypropyl]-3-methyl-1-piperazinyl]benzoic acid IUPAC Name: 2-[4-[1-(2-tert-butyl-4-methoxyphenyl)-2-hydroxypropyl]-3-methylpiperazin-1-yl]benzoic acid Traditional Name: 2-[4-[1-(2-tert-butyl-4-methoxy-phenyl)-2-hydroxy-propyl]-3-methyl-piperazino]benzoic acid Formula: C26H36N2O4 MolecularWeight: 440.57504

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(C2=C(C=C(C=C2)OC)C(C)(C)C)C(C)O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1CN(CCN1C(C2=C(C=C(C=C2)OC)C(C)(C)C)C(C)O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C26H36N2O4/c1-17-16-27(23-10-8-7-9-21(23)25(30)31)13-14-28(17)24(18(2)29)20-12-11-19(32-6)15-22(20)26(3,4)5/h7-12,15,17-18,24,29H,13-14,16H2,1-6H3,(H,30,31)