phenyl (1S)-4-bromanyl-1-[(E)-3-phenylprop-2-enyl]-1H-isoquinoline-2-carboxylate

Systemtic Name: phenyl (1S)-4-bromanyl-1-[(E)-3-phenylprop-2-enyl]-1H-isoquinoline-2-carboxylate Openeye Name: phenyl (1S)-4-bromo-1-[(E)-cinnamyl]-1H-isoquinoline-2-carboxylate CAS Name: (1S)-4-bromo-1-[(E)-3-phenylprop-2-enyl]-1H-isoquinoline-2-carboxylic acid phenyl ester IUPAC Name: phenyl (1S)-4-bromo-1-[(E)-3-phenylprop-2-enyl]-1H-isoquinoline-2-carboxylate Traditional Name: (1S)-4-bromo-1-[(E)-cinnamyl]-1H-isoquinoline-2-carboxylic acid phenyl ester Formula: C25H20BrNO2 MolecularWeight: 446.3358

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C=CCC2C3=CC=CC=C3C(=CN2C(=O)OC4=CC=CC=C4)Br

Isomeric SMILES

C1=CC=C(C=C1)/C=C/C[C@H]2C3=CC=CC=C3C(=CN2C(=O)OC4=CC=CC=C4)Br

InChI

InChI=1S/C25H20BrNO2/c26-23-18-27(25(28)29-20-13-5-2-6-14-20)24(22-16-8-7-15-21(22)23)17-9-12-19-10-3-1-4-11-19/h1-16,18,24H,17H2/b12-9+/t24-/m0/s1