2-[3-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxypropoxycarbonyl]terephthalic acid; 7-phenoxyheptyl prop-2-enoate

Systemtic Name: 2-[3-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)phenyl]carbonyloxypropoxycarbonyl]terephthalic acid; 7-phenoxyheptyl prop-2-enoate Openeye Name: 2-[3-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxypropoxycarbonyl]terephthalic acid; 7-phenoxyheptyl prop-2-enoate CAS Name: 2-[3-[[4-(2-amino-5-nitro-4-octoxyphenyl)phenyl]-oxomethoxy]propoxy-oxomethyl]terephthalic acid; 2-propenoic acid 7-phenoxyheptyl ester IUPAC Name: 2-[3-[4-(2-amino-5-nitro-4-octoxyphenyl)benzoyl]oxypropoxycarbonyl]terephthalic acid; 7-phenoxyheptyl prop-2-enoate Traditional Name: acrylic acid 7-phenoxyheptyl ester; 2-[3-[4-(2-amino-5-nitro-4-octoxy-phenyl)benzoyl]oxypropoxycarbonyl]terephthalic acid Formula: C49H58N2O14 MolecularWeight: 898.98982

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)OCCCOC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-].C=CC(=O)OCCCCCCCOC1=CC=CC=C1

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)N)C2=CC=C(C=C2)C(=O)OCCCOC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-].C=CC(=O)OCCCCCCCOC1=CC=CC=C1

InChI

InChI=1S/C33H36N2O11.C16H22O3/c1-2-3-4-5-6-7-15-44-29-20-27(34)25(19-28(29)35(42)43)21-9-11-22(12-10-21)32(40)45-16-8-17-46-33(41)26-18-23(30(36)37)13-14-24(26)31(38)39;1-2-16(17)19-14-10-5-3-4-9-13-18-15-11-7-6-8-12-15/h9-14,18-20H,2-8,15-17,34H2,1H3,(H,36,37)(H,38,39);2,6-8,11-12H,1,3-5,9-10,13-14H2