4-[4-(3-bromanyl-4-methoxy-phenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid

Systemtic Name: 4-[4-(3-bromanyl-4-methoxy-phenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid Openeye Name: 4-[4-(3-bromo-4-methoxy-phenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid CAS Name: 4-[4-(3-bromo-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid IUPAC Name: 4-[4-(3-bromo-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid Traditional Name: 4-[4-(3-bromo-4-methoxy-phenyl)-1-keto-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid Formula: C22H19BrN2O4 MolecularWeight: 455.30126

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4=CC=C(C=C4)C(=O)O)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4=CC=C(C=C4)C(=O)O)Br

InChI

InChI=1S/C22H19BrN2O4/c1-29-19-11-8-14(12-18(19)23)20-16-4-2-3-5-17(16)21(26)25(24-20)15-9-6-13(7-10-15)22(27)28/h2-3,6-12,16-17H,4-5H2,1H3,(H,27,28)