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

Systemtic Name: methyl 4-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoate Openeye Name: methyl 4-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolyl]methyl]benzoate CAS Name: 4-[[3-oxo-7-(3-phenylprop-1-ynyl)-2-isoquinolinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoate Traditional Name: 4-[[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=C(C=C1)CN2C=C3C=C(C=CC3=CC2=O)C#CCC4=CC=CC=C4

Isomeric SMILES

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

InChI

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