(4-heptoxyphenyl) 4-[5-azanyl-2-nitro-4-[(2R)-octan-2-yl]phenyl]benzoate

Systemtic Name: (4-heptoxyphenyl) 4-[5-azanyl-2-nitro-4-[(2R)-octan-2-yl]phenyl]benzoate Openeye Name: (4-heptoxyphenyl) 4-[5-amino-4-[(1R)-1-methylheptyl]-2-nitro-phenyl]benzoate CAS Name: 4-[5-amino-2-nitro-4-[(2R)-octan-2-yl]phenyl]benzoic acid (4-heptoxyphenyl) ester IUPAC Name: (4-heptoxyphenyl) 4-[5-amino-2-nitro-4-[(2R)-octan-2-yl]phenyl]benzoate Traditional Name: 4-[5-amino-4-[(1R)-1-methylheptyl]-2-nitro-phenyl]benzoic acid (4-heptoxyphenyl) ester Formula: C34H44N2O5 MolecularWeight: 560.72356

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3[N+](=O)[O-])C(C)CCCCCC)N

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3[N+](=O)[O-])[C@H](C)CCCCCC)N

InChI

InChI=1S/C34H44N2O5/c1-4-6-8-10-12-22-40-28-18-20-29(21-19-28)41-34(37)27-16-14-26(15-17-27)31-23-32(35)30(24-33(31)36(38)39)25(3)13-11-9-7-5-2/h14-21,23-25H,4-13,22,35H2,1-3H3/t25-/m1/s1