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

Systemtic Name: 4-[[4-methyl-1-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Openeye Name: 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid CAS Name: 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolinyl]methyl]benzoic acid IUPAC Name: 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid Traditional Name: 4-[[1-keto-4-methyl-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoic acid Formula: C27H21NO3 MolecularWeight: 407.46054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)C2=C1C=CC(=C2)C#CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=CN(C(=O)C2=C1C=CC(=C2)C#CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H21NO3/c1-19-17-28(18-22-10-13-23(14-11-22)27(30)31)26(29)25-16-21(12-15-24(19)25)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17H,8,18H2,1H3,(H,30,31)