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

C24H22ClN3O5S — CID 146484303

IUPAC2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCCCl)c(C#N)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,18-4-6-20(31-9-8-25)16(10-18)12-26)19-5-7-21(17(11-19)13-27)32-14-22-23(28-15-33-22)34(3,29)30/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyJGZPHTSKKNTSDY-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.34
Rot. Bonds9

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

2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146484303) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146484303
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCCCl)c(C#N)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,18-4-6-20(31-9-8-25)16(10-18)12-26)19-5-7-21(17(11-19)13-27)32-14-22-23(28-15-33-22)34(3,29)30/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyJGZPHTSKKNTSDY-UHFFFAOYSA-N
XLogP4.34
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146484303) is 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCCCl)c(C#N)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)c(C#N)c1.
What is the InChIKey of 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is JGZPHTSKKNTSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-24(2,18-4-6-20(31-9-8-25)16(10-18)12-26)19-5-7-21(17(11-19)13-27)32-14-22-23(28-15-33-22)34(3,29)30/h4-7,10-11,15H,8-9,14H2,1-3H3.
What are the key properties of 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 499.98 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).