2-[1-[2-azanyl-5-nitro-3-(4-octoxyphenyl)carbonyloxy-phenoxy]ethoxycarbonyl]terephthalic acid

Systemtic Name: 2-[1-[2-azanyl-5-nitro-3-(4-octoxyphenyl)carbonyloxy-phenoxy]ethoxycarbonyl]terephthalic acid Openeye Name: 2-[1-[2-amino-5-nitro-3-(4-octoxybenzoyl)oxy-phenoxy]ethoxycarbonyl]terephthalic acid CAS Name: 2-[1-[2-amino-5-nitro-3-[(4-octoxyphenyl)-oxomethoxy]phenoxy]ethoxy-oxomethyl]terephthalic acid IUPAC Name: 2-[1-[2-amino-5-nitro-3-(4-octoxybenzoyl)oxyphenoxy]ethoxycarbonyl]terephthalic acid Traditional Name: 2-[1-[2-amino-5-nitro-3-(4-octoxybenzoyl)oxy-phenoxy]ethoxycarbonyl]terephthalic acid Formula: C32H34N2O12 MolecularWeight: 638.61856

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=CC(=C2)[N+](=O)[O-])OC(C)OC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)N

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=CC(=C2)[N+](=O)[O-])OC(C)OC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)N

InChI

InChI=1S/C32H34N2O12/c1-3-4-5-6-7-8-15-43-23-12-9-20(10-13-23)31(39)46-27-18-22(34(41)42)17-26(28(27)33)44-19(2)45-32(40)25-16-21(29(35)36)11-14-24(25)30(37)38/h9-14,16-19H,3-8,15,33H2,1-2H3,(H,35,36)(H,37,38)