4-[2-[3-(1-adamantyl)-4-(4-azanyl-4-oxidanylidene-butoxy)phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(4-azanyl-4-oxidanylidene-butoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(4-amino-4-oxo-butoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(4-amino-4-oxobutoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(4-amino-4-oxobutoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(4-amino-4-keto-butoxy)phenyl]ethynyl]benzoic acid Formula: C29H31NO4 MolecularWeight: 457.56074

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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)OCCCC(=O)N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)C(=O)O)OCCCC(=O)N

InChI

InChI=1S/C29H31NO4/c30-27(31)2-1-11-34-26-10-7-20(4-3-19-5-8-24(9-6-19)28(32)33)15-25(26)29-16-21-12-22(17-29)14-23(13-21)18-29/h5-10,15,21-23H,1-2,11-14,16-18H2,(H2,30,31)(H,32,33)