4-[[6-[3-(1,3-dihydroisoindol-2-yl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-[3-(1,3-dihydroisoindol-2-yl)prop-1-ynyl]-4-oxidanylidene-quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-(3-isoindolin-2-ylprop-1-ynyl)-4-oxo-quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[3-(1,3-dihydroisoindol-2-yl)prop-1-ynyl]-4-oxo-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[6-[3-(1,3-dihydroisoindol-2-yl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-(3-isoindolin-2-ylprop-1-ynyl)-4-keto-quinazolin-3-yl]methyl]benzoic acid Formula: C27H21N3O3 MolecularWeight: 435.47394

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2CN1CC#CC3=CC4=C(C=C3)N=CN(C4=O)CC5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1C2=CC=CC=C2CN1CC#CC3=CC4=C(C=C3)N=CN(C4=O)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H21N3O3/c31-26-24-14-19(4-3-13-29-16-22-5-1-2-6-23(22)17-29)9-12-25(24)28-18-30(26)15-20-7-10-21(11-8-20)27(32)33/h1-2,5-12,14,18H,13,15-17H2,(H,32,33)