2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylphenyl]benzoic acid

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylphenyl]benzoic acid Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]benzoic acid CAS Name: 2-[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]phenyl]benzoic acid IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]benzoic acid Traditional Name: 2-[2-(4-piperonylpiperazine-1-carbonyl)phenyl]benzoic acid Formula: C26H24N2O5 MolecularWeight: 444.47916

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C26H24N2O5/c29-25(21-7-3-1-5-19(21)20-6-2-4-8-22(20)26(30)31)28-13-11-27(12-14-28)16-18-9-10-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2,(H,30,31)