(E)-3-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]prop-2-enoic acid Openeye Name: (E)-3-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenyl-3-isoquinolyl]prop-2-enoic acid CAS Name: (E)-3-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenyl-3-isoquinolinyl]-2-propenoic acid IUPAC Name: (E)-3-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid Traditional Name: (E)-3-(6-bromo-1-keto-4-phenyl-2-piperonyl-3-isoquinolyl)acrylic acid Formula: C26H18BrNO5 MolecularWeight: 504.32882

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5)C=CC(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5)/C=C/C(=O)O

InChI

InChI=1S/C26H18BrNO5/c27-18-7-8-19-20(13-18)25(17-4-2-1-3-5-17)21(9-11-24(29)30)28(26(19)31)14-16-6-10-22-23(12-16)33-15-32-22/h1-13H,14-15H2,(H,29,30)/b11-9+