[1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-(3-oxidanyl-1-adamantyl)ethanoate

Systemtic Name: [1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-(3-oxidanyl-1-adamantyl)ethanoate Openeye Name: [2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl] 2-(3-hydroxy-1-adamantyl)acetate CAS Name: 2-(3-hydroxy-1-adamantyl)acetic acid [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-hydroxy-1-adamantyl)acetate Traditional Name: 2-(3-hydroxy-1-adamantyl)acetic acid [2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25ClN2O4 MolecularWeight: 416.8979

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)CC23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)CC23CC4CC(C2)CC(C4)(C3)O

InChI

InChI=1S/C22H25ClN2O4/c1-13(20(27)25-17-3-2-16(11-24)18(23)5-17)29-19(26)10-21-6-14-4-15(7-21)9-22(28,8-14)12-21/h2-3,5,13-15,28H,4,6-10,12H2,1H3,(H,25,27)