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

Systemtic Name: 3-[4-[3-(4-bromanyl-2-methyl-phenoxy)propanoyl]piperazin-1-yl]carbonylbenzoic acid Openeye Name: 3-[4-[3-(4-bromo-2-methyl-phenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid CAS Name: 3-[[4-[3-(4-bromo-2-methylphenoxy)-1-oxopropyl]-1-piperazinyl]-oxomethyl]benzoic acid IUPAC Name: 3-[4-[3-(4-bromo-2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid Traditional Name: 3-[4-[3-(4-bromo-2-methyl-phenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid Formula: C22H23BrN2O5 MolecularWeight: 475.33242

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN2O5/c1-15-13-18(23)5-6-19(15)30-12-7-20(26)24-8-10-25(11-9-24)21(27)16-3-2-4-17(14-16)22(28)29/h2-6,13-14H,7-12H2,1H3,(H,28,29)