4-[3-[6-oxidanylidene-5-[(phenylmethyl)carbamoyl]pyridazin-1-yl]prop-2-ynyl]benzoic acid

Systemtic Name: 4-[3-[6-oxidanylidene-5-[(phenylmethyl)carbamoyl]pyridazin-1-yl]prop-2-ynyl]benzoic acid Openeye Name: 4-[3-[5-(benzylcarbamoyl)-6-oxo-pyridazin-1-yl]prop-2-ynyl]benzoic acid CAS Name: 4-[3-[6-oxo-5-[oxo-[(phenylmethyl)amino]methyl]-1-pyridazinyl]prop-2-ynyl]benzoic acid IUPAC Name: 4-[3-[5-(benzylcarbamoyl)-6-oxopyridazin-1-yl]prop-2-ynyl]benzoic acid Traditional Name: 4-[3-[5-(benzylcarbamoyl)-6-keto-pyridazin-1-yl]prop-2-ynyl]benzoic acid Formula: C22H17N3O4 MolecularWeight: 387.38808

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)C2=CC=NN(C2=O)C#CCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)C2=CC=NN(C2=O)C#CCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H17N3O4/c26-20(23-15-17-5-2-1-3-6-17)19-12-13-24-25(21(19)27)14-4-7-16-8-10-18(11-9-16)22(28)29/h1-3,5-6,8-13H,7,15H2,(H,23,26)(H,28,29)