2-[1-[4-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxyphenoxy]ethoxycarbonyl]terephthalic acid

Systemtic Name: 2-[1-[4-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxyphenoxy]ethoxycarbonyl]terephthalic acid Openeye Name: 2-[1-[4-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxyphenoxy]ethoxycarbonyl]terephthalic acid CAS Name: 2-[1-[4-[[4-(2-amino-5-nitro-4-octoxyphenyl)phenyl]-oxomethoxy]phenoxy]ethoxy-oxomethyl]terephthalic acid IUPAC Name: 2-[1-[4-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxyphenoxy]ethoxycarbonyl]terephthalic acid Traditional Name: 2-[1-[4-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxyphenoxy]ethoxycarbonyl]terephthalic acid Formula: C38H38N2O12 MolecularWeight: 714.71452

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)OC(C)OC(=O)C4=C(C=CC(=C4)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)OC3=CC=C(C=C3)OC(C)OC(=O)C4=C(C=CC(=C4)C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C38H38N2O12/c1-3-4-5-6-7-8-19-49-34-22-32(39)30(21-33(34)40(47)48)24-9-11-25(12-10-24)37(45)52-28-16-14-27(15-17-28)50-23(2)51-38(46)31-20-26(35(41)42)13-18-29(31)36(43)44/h9-18,20-23H,3-8,19,39H2,1-2H3,(H,41,42)(H,43,44)