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

Systemtic Name: tert-butyl 4-[[1-oxidanylidene-7-(3-phenylprop-1-ynyl)phthalazin-2-yl]methyl]benzoate Openeye Name: tert-butyl 4-[[1-oxo-7-(3-phenylprop-1-ynyl)phthalazin-2-yl]methyl]benzoate CAS Name: 4-[[1-oxo-7-(3-phenylprop-1-ynyl)-2-phthalazinyl]methyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[1-oxo-7-(3-phenylprop-1-ynyl)phthalazin-2-yl]methyl]benzoate Traditional Name: 4-[[1-keto-7-(3-phenylprop-1-ynyl)phthalazin-2-yl]methyl]benzoic acid tert-butyl ester Formula: C29H26N2O3 MolecularWeight: 450.52834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(C=CC(=C3)C#CCC4=CC=CC=C4)C=N2

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)CN2C(=O)C3=C(C=CC(=C3)C#CCC4=CC=CC=C4)C=N2

InChI

InChI=1S/C29H26N2O3/c1-29(2,3)34-28(33)24-15-13-23(14-16-24)20-31-27(32)26-18-22(12-17-25(26)19-30-31)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12-19H,10,20H2,1-3H3