3-[4-[3-(4-bromanyl-2-methyl-phenoxy)propanoyl]piperazin-1-yl]benzoic acid

Systemtic Name: 3-[4-[3-(4-bromanyl-2-methyl-phenoxy)propanoyl]piperazin-1-yl]benzoic acid Openeye Name: 3-[4-[3-(4-bromo-2-methyl-phenoxy)propanoyl]piperazin-1-yl]benzoic acid CAS Name: 3-[4-[3-(4-bromo-2-methylphenoxy)-1-oxopropyl]-1-piperazinyl]benzoic acid IUPAC Name: 3-[4-[3-(4-bromo-2-methylphenoxy)propanoyl]piperazin-1-yl]benzoic acid Traditional Name: 3-[4-[3-(4-bromo-2-methyl-phenoxy)propanoyl]piperazino]benzoic acid Formula: C21H23BrN2O4 MolecularWeight: 447.32232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)OCCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)Br)OCCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C21H23BrN2O4/c1-15-13-17(22)5-6-19(15)28-12-7-20(25)24-10-8-23(9-11-24)18-4-2-3-16(14-18)21(26)27/h2-6,13-14H,7-12H2,1H3,(H,26,27)