6-[(4-bromanyl-2-phenethyl-phenoxy)methyl]pyridine-3-carboxylic acid

Systemtic Name: 6-[(4-bromanyl-2-phenethyl-phenoxy)methyl]pyridine-3-carboxylic acid Openeye Name: 6-[(4-bromo-2-phenethyl-phenoxy)methyl]pyridine-3-carboxylic acid CAS Name: 6-[(4-bromo-2-phenethylphenoxy)methyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[(4-bromo-2-phenethylphenoxy)methyl]pyridine-3-carboxylic acid Traditional Name: 6-[(4-bromo-2-phenethyl-phenoxy)methyl]nicotinic acid Formula: C21H18BrNO3 MolecularWeight: 412.27652

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=C(C=CC(=C2)Br)OCC3=NC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC2=C(C=CC(=C2)Br)OCC3=NC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H18BrNO3/c22-18-9-11-20(16(12-18)7-6-15-4-2-1-3-5-15)26-14-19-10-8-17(13-23-19)21(24)25/h1-5,8-13H,6-7,14H2,(H,24,25)