[(E,3S)-7-chloranyl-1-cyano-hept-1-en-3-yl] (2S)-2-acetyloxy-2-phenyl-ethanoate

Systemtic Name: [(E,3S)-7-chloranyl-1-cyano-hept-1-en-3-yl] (2S)-2-acetyloxy-2-phenyl-ethanoate Openeye Name: [(1S)-5-chloro-1-[(E)-2-cyanovinyl]pentyl] (2S)-2-acetoxy-2-phenyl-acetate CAS Name: (2S)-2-acetyloxy-2-phenylacetic acid [(E,3S)-7-chloro-1-cyanohept-1-en-3-yl] ester IUPAC Name: [(E,3S)-7-chloro-1-cyanohept-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate Traditional Name: (2S)-2-acetoxy-2-phenyl-acetic acid [(E,1S)-1-(4-chlorobutyl)-3-cyano-allyl] ester Formula: C18H20ClNO4 MolecularWeight: 349.8087

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC(C1=CC=CC=C1)C(=O)OC(CCCCCl)C=CC#N

Isomeric SMILES

CC(=O)O[C@@H](C1=CC=CC=C1)C(=O)O[C@@H](CCCCCl)/C=C/C#N

InChI

InChI=1S/C18H20ClNO4/c1-14(21)23-17(15-8-3-2-4-9-15)18(22)24-16(11-7-13-20)10-5-6-12-19/h2-4,7-9,11,16-17H,5-6,10,12H2,1H3/b11-7+/t16-,17-/m0/s1