methyl 4-[2-[3-(1-adamantyl)-4-(3-oxidanylpropoxy)phenyl]ethynyl]benzoate

Systemtic Name: methyl 4-[2-[3-(1-adamantyl)-4-(3-oxidanylpropoxy)phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoate CAS Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoate Traditional Name: 4-[2-[3-(1-adamantyl)-4-(3-hydroxypropoxy)phenyl]ethynyl]benzoic acid methyl ester Formula: C29H32O4 MolecularWeight: 444.56198

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H32O4/c1-32-28(31)25-8-5-20(6-9-25)3-4-21-7-10-27(33-12-2-11-30)26(16-21)29-17-22-13-23(18-29)15-24(14-22)19-29/h5-10,16,22-24,30H,2,11-15,17-19H2,1H3