4-[2-[3-(1-adamantyl)-4-(6-azanyl-6-oxidanylidene-hexoxy)phenyl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[3-(1-adamantyl)-4-(6-azanyl-6-oxidanylidene-hexoxy)phenyl]ethynyl]benzoic acid Openeye Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxo-hexoxy)phenyl]ethynyl]benzoic acid CAS Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxohexoxy)phenyl]ethynyl]benzoic acid IUPAC Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxohexoxy)phenyl]ethynyl]benzoic acid Traditional Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-keto-hexoxy)phenyl]ethynyl]benzoic acid Formula: C31H35NO4 MolecularWeight: 485.6139

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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)OCCCCCC(=O)N

Isomeric SMILES

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

InChI

InChI=1S/C31H35NO4/c32-29(33)4-2-1-3-13-36-28-12-9-22(6-5-21-7-10-26(11-8-21)30(34)35)17-27(28)31-18-23-14-24(19-31)16-25(15-23)20-31/h7-12,17,23-25H,1-4,13-16,18-20H2,(H2,32,33)(H,34,35)