4-[2-[3-(1-adamantyl)-4-phenylmethoxy-phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-phenylmethoxy-phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-benzyloxy-phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-benzoxy-phenyl]ethynyl]benzoic acid Formula: C32H30O3 MolecularWeight: 462.5788

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)C(=O)O)OCC6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)C(=O)O)OCC6=CC=CC=C6

InChI

InChI=1S/C32H30O3/c33-31(34)28-11-8-22(9-12-28)6-7-23-10-13-30(35-21-24-4-2-1-3-5-24)29(17-23)32-18-25-14-26(19-32)16-27(15-25)20-32/h1-5,8-13,17,25-27H,14-16,18-21H2,(H,33,34)