4-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid

Systemtic Name: 4-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 4-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid CAS Name: 4-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[[3-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Traditional Name: 4-[[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=C(C=C4)C(=O)O

Isomeric SMILES

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

InChI

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