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

C23H22Cl2N2O5S — CID 146520830

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520830) has the molecular formula C23H22Cl2N2O5S and a molecular weight of 509.41 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 146520830
• Molecular Formula: C23H22Cl2N2O5S
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.06
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ncoc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C23H22Cl2N2O5S/c1-23(2,17-10-15(12-26)21(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-13-20-22(32-14-27-20)33(3,28)29/h4-7,10-11,14H,8-9,13H2,1-3H3
• InChIKey: YVIMBCUUPLXRHA-UHFFFAOYSA-N
• XLogP: 5.13
• 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	509.41
LogP ≤ 5	5.13
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-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146520830) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

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

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ncoc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

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

The InChIKey is YVIMBCUUPLXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5S/c1-23(2,17-10-15(12-26)21(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-13-20-22(32-14-27-20)33(3,28)29/h4-7,10-11,14H,8-9,13H2,1-3H3.

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 509.41 g/mol, XLogP of 5.13, 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-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).