[(2S)-6-bromanyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-4-carboxylate

Systemtic Name: [(2S)-6-bromanyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-4-carboxylate Openeye Name: [(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl ester IUPAC Name: [(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-4-carboxylate Traditional Name: isonicotinic acid [(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl ester Formula: C21H16BrNO4 MolecularWeight: 426.26004

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OC(O1)C3=CC=CC=C3)COC(=O)C4=CC=NC=C4)Br

Isomeric SMILES

C1C2=CC(=CC(=C2O[C@H](O1)C3=CC=CC=C3)COC(=O)C4=CC=NC=C4)Br

InChI

InChI=1S/C21H16BrNO4/c22-18-10-16(12-25-20(24)14-6-8-23-9-7-14)19-17(11-18)13-26-21(27-19)15-4-2-1-3-5-15/h1-11,21H,12-13H2/t21-/m0/s1