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

Systemtic Name: 4-[[1-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 4-[[1-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid CAS Name: 4-[[1-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[[1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Traditional Name: 4-[[1-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=C(C=C2)C=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC#CC2=CC3=C(C=C2)C=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

InChI

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