4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitro-phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitro-phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitro-phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitrophenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitrophenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[4-[2-(4-ethylphenyl)ethynyl]-5-methyl-2-nitro-phenyl]ethynyl]benzoic acid Formula: C26H19NO4 MolecularWeight: 409.43336

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C#CC2=C(C=C(C(=C2)[N+](=O)[O-])C#CC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CCC1=CC=C(C=C1)C#CC2=C(C=C(C(=C2)[N+](=O)[O-])C#CC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C26H19NO4/c1-3-19-4-6-20(7-5-19)10-14-23-17-25(27(30)31)24(16-18(23)2)15-11-21-8-12-22(13-9-21)26(28)29/h4-9,12-13,16-17H,3H2,1-2H3,(H,28,29)