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

Systemtic Name: [4-(5-heptylpyrimidin-2-yl)phenyl] 4-[2-azanyl-5-nitro-4-[(2R)-octan-2-yl]oxy-phenyl]benzoate Openeye Name: [4-(5-heptylpyrimidin-2-yl)phenyl] 4-[2-amino-4-[(1R)-1-methylheptoxy]-5-nitro-phenyl]benzoate CAS Name: 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoic acid [4-(5-heptyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-heptylpyrimidin-2-yl)phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate Traditional Name: 4-[2-amino-4-[(1R)-1-methylheptoxy]-5-nitro-phenyl]benzoic acid [4-(5-heptylpyrimidin-2-yl)phenyl] ester Formula: C38H46N4O5 MolecularWeight: 638.79564

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)C4=CC(=C(C=C4N)OC(C)CCCCCC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)C4=CC(=C(C=C4N)O[C@H](C)CCCCCC)[N+](=O)[O-]

InChI

InChI=1S/C38H46N4O5/c1-4-6-8-10-12-14-28-25-40-37(41-26-28)30-19-21-32(22-20-30)47-38(43)31-17-15-29(16-18-31)33-23-35(42(44)45)36(24-34(33)39)46-27(3)13-11-9-7-5-2/h15-27H,4-14,39H2,1-3H3/t27-/m1/s1