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

Systemtic Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-azanyl-6-oxidanylidene-hexoxy)phenyl]ethynyl]benzoate Openeye Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxo-hexoxy)phenyl]ethynyl]benzoate CAS Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxohexoxy)phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[3-(1-adamantyl)-4-(6-amino-6-oxohexoxy)phenyl]ethynyl]benzoate Traditional Name: 4-[2-[3-(1-adamantyl)-4-(6-amino-6-keto-hexoxy)phenyl]ethynyl]benzoic acid methyl ester Formula: C32H37NO4 MolecularWeight: 499.64048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H37NO4/c1-36-31(35)27-11-8-22(9-12-27)6-7-23-10-13-29(37-14-4-2-3-5-30(33)34)28(18-23)32-19-24-15-25(20-32)17-26(16-24)21-32/h8-13,18,24-26H,2-5,14-17,19-21H2,1H3,(H2,33,34)