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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2C=C3C=C(C=CC3=CC2=O)C#CCC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2C=C3C=C(C=CC3=CC2=O)C#CCC4=CC=CC=C4

InChI

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