3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile

C22H19Cl2FN2O5S — CID 146536014

About 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile (PubChem CID 146536014) has the molecular formula C22H19Cl2FN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile
• PubChem CID: 146536014
• Molecular Formula: C22H19Cl2FN2O5S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.04
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile
• SMILES: CC(F)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C22H19Cl2FN2O5S/c1-22(25,16-9-14(11-26)20(18(24)10-16)30-8-7-23)15-3-5-17(6-4-15)31-12-19-21(27-13-32-19)33(2,28)29/h3-6,9-10,13H,7-8,12H2,1-2H3
• InChIKey: HIBHKEMHAOVYNA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile (CID 146536014) is 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile is CC(F)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile?

The InChIKey is HIBHKEMHAOVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O5S/c1-22(25,16-9-14(11-26)20(18(24)10-16)30-8-7-23)15-3-5-17(6-4-15)31-12-19-21(27-13-32-19)33(2,28)29/h3-6,9-10,13H,7-8,12H2,1-2H3.

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile has a molecular weight of 513.37 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 146536014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).