4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile

C24H15Cl4F3N2O3 — CID 22904848

IUPAC4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)(Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl4F3N2O3/c1-23(2,21(34)16(10-32)15-5-3-13(25)8-18(15)27)36-20-9-14(4-6-17(20)26)35-22-19(28)7-12(11-33-22)24(29,30)31/h3-9,11,16H,1-2H3
InChIKeyCWLIULAUKBOIAU-UHFFFAOYSA-N
MW578.20 g/mol
LogP8.54
Rot. Bonds7

About 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile

4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile (PubChem CID 22904848) has the molecular formula C24H15Cl4F3N2O3 and a molecular weight of 578.20 g/mol. Its IUPAC name is 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
PubChem CID22904848
Molecular FormulaC24H15Cl4F3N2O3
Molecular Weight578.20 g/mol
Exact Mass575.98
IUPAC Name4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
SMILESCC(C)(Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl4F3N2O3/c1-23(2,21(34)16(10-32)15-5-3-13(25)8-18(15)27)36-20-9-14(4-6-17(20)26)35-22-19(28)7-12(11-33-22)24(29,30)31/h3-9,11,16H,1-2H3
InChIKeyCWLIULAUKBOIAU-UHFFFAOYSA-N
XLogP8.54
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.20
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile?
The IUPAC name of 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile (CID 22904848) is 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile?
The canonical SMILES for 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile is CC(C)(Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile?
The InChIKey is CWLIULAUKBOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4F3N2O3/c1-23(2,21(34)16(10-32)15-5-3-13(25)8-18(15)27)36-20-9-14(4-6-17(20)26)35-22-19(28)7-12(11-33-22)24(29,30)31/h3-9,11,16H,1-2H3.
What are the key properties of 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile?
4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile has a molecular weight of 578.20 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 22904848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).