2-[4-[3-(3-tert-butyl-4-phenylmethoxy-phenoxy)-2-oxidanyl-propyl]piperazin-1-yl]benzoic acid

Systemtic Name: 2-[4-[3-(3-tert-butyl-4-phenylmethoxy-phenoxy)-2-oxidanyl-propyl]piperazin-1-yl]benzoic acid Openeye Name: 2-[4-[3-(4-benzyloxy-3-tert-butyl-phenoxy)-2-hydroxy-propyl]piperazin-1-yl]benzoic acid CAS Name: 2-[4-[3-(3-tert-butyl-4-phenylmethoxyphenoxy)-2-hydroxypropyl]-1-piperazinyl]benzoic acid IUPAC Name: 2-[4-[3-(3-tert-butyl-4-phenylmethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]benzoic acid Traditional Name: 2-[4-[3-(4-benzoxy-3-tert-butyl-phenoxy)-2-hydroxy-propyl]piperazino]benzoic acid Formula: C31H38N2O5 MolecularWeight: 518.64382

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3C(=O)O)O)OCC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3C(=O)O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C31H38N2O5/c1-31(2,3)27-19-25(13-14-29(27)38-21-23-9-5-4-6-10-23)37-22-24(34)20-32-15-17-33(18-16-32)28-12-8-7-11-26(28)30(35)36/h4-14,19,24,34H,15-18,20-22H2,1-3H3,(H,35,36)