3-[2-(5-cyano-2-phenoxy-phenoxy)-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxybenzoic acid

Systemtic Name: 3-[2-(5-cyano-2-phenoxy-phenoxy)-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxybenzoic acid Openeye Name: 3-[6-(benzylamino)-2-(5-cyano-2-phenoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxybenzoic acid CAS Name: 3-[[2-(5-cyano-2-phenoxyphenoxy)-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]benzoic acid IUPAC Name: 3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoic acid Traditional Name: 3-[6-(benzylamino)-2-(5-cyano-2-phenoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxybenzoic acid Formula: C31H21N5O7 MolecularWeight: 575.52774

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C(=NC(=N2)OC3=C(C=CC(=C3)C#N)OC4=CC=CC=C4)OC5=CC=CC(=C5)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=NC(=N2)OC3=C(C=CC(=C3)C#N)OC4=CC=CC=C4)OC5=CC=CC(=C5)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C31H21N5O7/c32-18-21-14-15-25(41-23-11-5-2-6-12-23)26(16-21)43-31-34-28(33-19-20-8-3-1-4-9-20)27(36(39)40)29(35-31)42-24-13-7-10-22(17-24)30(37)38/h1-17H,19H2,(H,37,38)(H,33,34,35)