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

Systemtic Name: tert-butyl 4-[[3-oxidanylidene-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoate Openeye Name: tert-butyl 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 tert-butyl ester IUPAC Name: tert-butyl 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 tert-butyl ester Formula: C30H27NO3 MolecularWeight: 449.54028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H27NO3/c1-30(2,3)34-29(33)25-15-13-24(14-16-25)20-31-21-27-18-23(12-17-26(27)19-28(31)32)11-7-10-22-8-5-4-6-9-22/h4-6,8-9,12-19,21H,10,20H2,1-3H3