3-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid

Systemtic Name: 3-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid CAS Name: 3-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 3-[[3-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Traditional Name: 3-[[3-keto-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid Formula: C26H19NO3 MolecularWeight: 393.43396

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC#CC2=CC3=CN(C(=O)C=C3C=C2)CC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC#CC2=CC3=CN(C(=O)C=C3C=C2)CC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C26H19NO3/c28-25-16-22-13-12-20(9-4-8-19-6-2-1-3-7-19)14-24(22)18-27(25)17-21-10-5-11-23(15-21)26(29)30/h1-3,5-7,10-16,18H,8,17H2,(H,29,30)