4-[[4-oxidanylidene-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-oxidanylidene-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid Openeye Name: 4-[[4-oxo-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid CAS Name: 4-[[4-oxo-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[4-oxo-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-(3-phenylprop-1-ynyl)-2H-1,3-benzoxazin-3-yl]methyl]benzoic acid Formula: C25H19NO4 MolecularWeight: 397.42266

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Descriptors Computed from Structure

Canonical SMILES:

C1N(C(=O)C2=C(O1)C=CC(=C2)C#CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1N(C(=O)C2=C(O1)C=CC(=C2)C#CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C25H19NO4/c27-24-22-15-19(8-4-7-18-5-2-1-3-6-18)11-14-23(22)30-17-26(24)16-20-9-12-21(13-10-20)25(28)29/h1-3,5-6,9-15H,7,16-17H2,(H,28,29)