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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H35NO4/c32-29(33)7-2-1-3-13-35-28-10-8-22(9-11-28)12-14-36-30(34)26-5-4-6-27(18-26)31-19-23-15-24(20-31)17-25(16-23)21-31/h4-6,8-11,18,23-25H,1-3,7,13,15-17,19-21H2,(H2,32,33)