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

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoic acid Formula: C29H30O3 MolecularWeight: 426.5467

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1COC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CC1COC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C29H30O3/c30-28(31)25-8-5-19(6-9-25)1-2-20-7-10-27(32-18-21-3-4-21)26(14-20)29-15-22-11-23(16-29)13-24(12-22)17-29/h5-10,14,21-24H,3-4,11-13,15-18H2,(H,30,31)