2-[1-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)carbonyloxyphenoxy]ethoxycarbonyl]terephthalic acid; 12-phenoxydodecyl prop-2-enoate

Systemtic Name: 2-[1-[4-(2-azanyl-5-nitro-4-octoxy-phenyl)carbonyloxyphenoxy]ethoxycarbonyl]terephthalic acid; 12-phenoxydodecyl prop-2-enoate Openeye Name: 2-[1-[4-(2-amino-5-nitro-4-octoxy-benzoyl)oxyphenoxy]ethoxycarbonyl]terephthalic acid; 12-phenoxydodecyl prop-2-enoate CAS Name: 2-[1-[4-[(2-amino-5-nitro-4-octoxyphenyl)-oxomethoxy]phenoxy]ethoxy-oxomethyl]terephthalic acid; 2-propenoic acid 12-phenoxydodecyl ester IUPAC Name: 2-[1-[4-(2-amino-5-nitro-4-octoxybenzoyl)oxyphenoxy]ethoxycarbonyl]terephthalic acid; 12-phenoxydodecyl prop-2-enoate Traditional Name: acrylic acid 12-phenoxydodecyl ester; 2-[1-[4-(2-amino-5-nitro-4-octoxy-benzoyl)oxyphenoxy]ethoxycarbonyl]terephthalic acid Formula: C53H66N2O15 MolecularWeight: 971.09554

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)N)C(=O)OC2=CC=C(C=C2)OC(C)OC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-].C=CC(=O)OCCCCCCCCCCCCOC1=CC=CC=C1

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)N)C(=O)OC2=CC=C(C=C2)OC(C)OC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-].C=CC(=O)OCCCCCCCCCCCCOC1=CC=CC=C1

InChI

InChI=1S/C32H34N2O12.C21H32O3/c1-3-4-5-6-7-8-15-43-28-18-26(33)25(17-27(28)34(41)42)32(40)46-22-12-10-21(11-13-22)44-19(2)45-31(39)24-16-20(29(35)36)9-14-23(24)30(37)38;1-2-21(22)24-19-15-10-8-6-4-3-5-7-9-14-18-23-20-16-12-11-13-17-20/h9-14,16-19H,3-8,15,33H2,1-2H3,(H,35,36)(H,37,38);2,11-13,16-17H,1,3-10,14-15,18-19H2