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

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

Systemtic Name:3-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]benzoic acid
Openeye Name:3-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]benzoic acid
CAS Name:3-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]benzoic acid
IUPAC Name:3-[2-[3-(1-adamantyl)-4-methoxyphenyl]ethynyl]benzoic acid
Traditional Name:3-[2-[3-(1-adamantyl)-4-methoxy-phenyl]ethynyl]benzoic acid
Formula: C26H26O3
MolecularWeight: 386.48284
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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C#CC2=CC(=CC=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4


Isomeric SMILES

COC1=C(C=C(C=C1)C#CC2=CC(=CC=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4


InChI

InChI=1S/C26H26O3/c1-29-24-8-7-18(6-5-17-3-2-4-22(12-17)25(27)28)13-23(24)26-14-19-9-20(15-26)11-21(10-19)16-26/h2-4,7-8,12-13,19-21H,9-11,14-16H2,1H3,(H,27,28)


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