2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

C22H16BrCl2NO3S — CID 158801955

IUPAC2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1
InChIInChI=1S/C22H16BrCl2NO3S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25/h3-10H,12H2,1-2H3
InChIKeyLUUJHLWCZADGIG-UHFFFAOYSA-N
MW525.25 g/mol
LogP7.73
Rot. Bonds7

About 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile (PubChem CID 158801955) has the molecular formula C22H16BrCl2NO3S and a molecular weight of 525.25 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
PubChem CID158801955
Molecular FormulaC22H16BrCl2NO3S
Molecular Weight525.25 g/mol
Exact Mass522.94
IUPAC Name2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1
InChIInChI=1S/C22H16BrCl2NO3S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25/h3-10H,12H2,1-2H3
InChIKeyLUUJHLWCZADGIG-UHFFFAOYSA-N
XLogP7.73
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.25
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile (CID 158801955) is 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is COc1ccc(CSc2cc(Oc3c(Cl)cc(Br)cc3Cl)c(C#N)cc2OC)cc1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The InChIKey is LUUJHLWCZADGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2NO3S/c1-27-16-5-3-13(4-6-16)12-30-21-10-19(14(11-26)7-20(21)28-2)29-22-17(24)8-15(23)9-18(22)25/h3-10H,12H2,1-2H3.
What are the key properties of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile has a molecular weight of 525.25 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 158801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).