2-[9-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxynonoxycarbonyl]terephthalic acid

Systemtic Name: 2-[9-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxynonoxycarbonyl]terephthalic acid Openeye Name: 2-[9-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxynonoxycarbonyl]terephthalic acid CAS Name: 2-[9-[[4-(2-amino-5-nitro-4-octoxyphenyl)phenyl]-oxomethoxy]nonoxy-oxomethyl]terephthalic acid IUPAC Name: 2-[9-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxynonoxycarbonyl]terephthalic acid Traditional Name: 2-[9-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxynonoxycarbonyl]terephthalic acid Formula: C39H48N2O11 MolecularWeight: 720.80522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)OCCCCCCCCCOC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)OCCCCCCCCCOC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C39H48N2O11/c1-2-3-4-5-9-12-21-50-35-26-33(40)31(25-34(35)41(48)49)27-15-17-28(18-16-27)38(46)51-22-13-10-7-6-8-11-14-23-52-39(47)32-24-29(36(42)43)19-20-30(32)37(44)45/h15-20,24-26H,2-14,21-23,40H2,1H3,(H,42,43)(H,44,45)