[5-nitro-2-(2-phenylethynyl)phenyl] 4-hexadecoxybenzoate

Systemtic Name: [5-nitro-2-(2-phenylethynyl)phenyl] 4-hexadecoxybenzoate Openeye Name: [5-nitro-2-(2-phenylethynyl)phenyl] 4-hexadecoxybenzoate CAS Name: 4-hexadecoxybenzoic acid [5-nitro-2-(2-phenylethynyl)phenyl] ester IUPAC Name: [5-nitro-2-(2-phenylethynyl)phenyl] 4-hexadecoxybenzoate Traditional Name: 4-cetyloxybenzoic acid [5-nitro-2-(2-phenylethynyl)phenyl] ester Formula: C37H45NO5 MolecularWeight: 583.7569

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC(=C2)[N+](=O)[O-])C#CC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC(=C2)[N+](=O)[O-])C#CC3=CC=CC=C3

InChI

InChI=1S/C37H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29-42-35-27-24-33(25-28-35)37(39)43-36-30-34(38(40)41)26-23-32(36)22-21-31-19-16-15-17-20-31/h15-17,19-20,23-28,30H,2-14,18,29H2,1H3