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

C25H26Cl2N2O5S — CID 146521681

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)S(=O)(=O)c1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
InChIInChI=1S/C25H26Cl2N2O5S/c1-16(2)35(30,31)24-29-20(15-34-24)14-33-21-7-5-18(6-8-21)25(3,4)19-11-17(13-28)23(22(27)12-19)32-10-9-26/h5-8,11-12,15-16H,9-10,14H2,1-4H3
InChIKeyXAYICTYGIGSQMC-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.90
Rot. Bonds10

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146521681) has the molecular formula C25H26Cl2N2O5S and a molecular weight of 537.47 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146521681
Molecular FormulaC25H26Cl2N2O5S
Molecular Weight537.47 g/mol
Exact Mass536.09
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)S(=O)(=O)c1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
InChIInChI=1S/C25H26Cl2N2O5S/c1-16(2)35(30,31)24-29-20(15-34-24)14-33-21-7-5-18(6-8-21)25(3,4)19-11-17(13-28)23(22(27)12-19)32-10-9-26/h5-8,11-12,15-16H,9-10,14H2,1-4H3
InChIKeyXAYICTYGIGSQMC-UHFFFAOYSA-N
XLogP5.90
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146521681) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-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-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)S(=O)(=O)c1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is XAYICTYGIGSQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S/c1-16(2)35(30,31)24-29-20(15-34-24)14-33-21-7-5-18(6-8-21)25(3,4)19-11-17(13-28)23(22(27)12-19)32-10-9-26/h5-8,11-12,15-16H,9-10,14H2,1-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 537.47 g/mol, XLogP of 5.90, 10 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-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146521681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).