2-[4-[(6-butyl-2-nitramido-4-oxidanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(6-butyl-2-nitramido-4-oxidanylidene-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(6-butyl-2-nitramido-4-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(6-butyl-2-nitramido-4-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(6-butyl-2-nitramido-4-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(6-butyl-4-keto-2-nitramido-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid Formula: C22H22N4O5 MolecularWeight: 422.43388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=O)N=C(N1)N[N+](=O)[O-])CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCC1=C(C(=O)N=C(N1)N[N+](=O)[O-])CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C22H22N4O5/c1-2-3-8-19-18(20(27)24-22(23-19)25-26(30)31)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(28)29/h4-7,9-12H,2-3,8,13H2,1H3,(H,28,29)(H2,23,24,25,27)