Molecule ID: 48132

IUPAC Name: [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate

Description: The molecule is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid.

SMILES: CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C(Br)C(Br)(Br)Br

SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C@@H1][Ring2][Ring1][#Branch1][C][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][Br]

InChI: InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1

Molecular Properties:
- Polar Surface Area: 59.3 Ų
- LogP: 8.0