[4-[2-(4-octylphenyl)ethynyl]phenyl] 5-azanyl-2-nitro-4-octoxy-benzoate

Systemtic Name: [4-[2-(4-octylphenyl)ethynyl]phenyl] 5-azanyl-2-nitro-4-octoxy-benzoate Openeye Name: [4-[2-(4-octylphenyl)ethynyl]phenyl] 5-amino-2-nitro-4-octoxy-benzoate CAS Name: 5-amino-2-nitro-4-octoxybenzoic acid [4-[2-(4-octylphenyl)ethynyl]phenyl] ester IUPAC Name: [4-[2-(4-octylphenyl)ethynyl]phenyl] 5-amino-2-nitro-4-octoxybenzoate Traditional Name: 5-amino-2-nitro-4-octoxy-benzoic acid [4-[2-(4-octylphenyl)ethynyl]phenyl] ester Formula: C37H46N2O5 MolecularWeight: 598.77154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])OCCCCCCCC)N

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])OCCCCCCCC)N

InChI

InChI=1S/C37H46N2O5/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)20-21-31-22-24-32(25-23-31)44-37(40)33-27-34(38)36(28-35(33)39(41)42)43-26-14-12-10-8-6-4-2/h16-19,22-25,27-28H,3-15,26,38H2,1-2H3