3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C24H23Cl2N3O2S — CID 166044812

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSc1nccc(COc2ccccc2C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)n1
InChIInChI=1S/C24H23Cl2N3O2S/c1-24(2,17-12-16(14-27)22(20(26)13-17)30-11-9-25)19-6-4-5-7-21(19)31-15-18-8-10-28-23(29-18)32-3/h4-8,10,12-13H,9,11,15H2,1-3H3
InChIKeyNCDYECUMMHVCAC-UHFFFAOYSA-N
MW488.44 g/mol
LogP6.25
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166044812) has the molecular formula C24H23Cl2N3O2S and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166044812
Molecular FormulaC24H23Cl2N3O2S
Molecular Weight488.44 g/mol
Exact Mass487.09
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSc1nccc(COc2ccccc2C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)n1
InChIInChI=1S/C24H23Cl2N3O2S/c1-24(2,17-12-16(14-27)22(20(26)13-17)30-11-9-25)19-6-4-5-7-21(19)31-15-18-8-10-28-23(29-18)32-3/h4-8,10,12-13H,9,11,15H2,1-3H3
InChIKeyNCDYECUMMHVCAC-UHFFFAOYSA-N
XLogP6.25
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 166044812) is 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CSc1nccc(COc2ccccc2C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is NCDYECUMMHVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-24(2,17-12-16(14-27)22(20(26)13-17)30-11-9-25)19-6-4-5-7-21(19)31-15-18-8-10-28-23(29-18)32-3/h4-8,10,12-13H,9,11,15H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 488.44 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).