4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile

C24H14Cl4F3NO3 — CID 22904762

IUPAC4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H14Cl4F3NO3/c1-12(23(33)15(11-32)22-17(26)3-2-4-18(22)27)34-21-10-14(6-7-16(21)25)35-20-8-5-13(9-19(20)28)24(29,30)31/h2-10,12,15H,1H3
InChIKeyASFXLGAXUAKIFS-UHFFFAOYSA-N
MW563.19 g/mol
LogP8.76
Rot. Bonds7

About 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile

4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile (PubChem CID 22904762) has the molecular formula C24H14Cl4F3NO3 and a molecular weight of 563.19 g/mol. Its IUPAC name is 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
PubChem CID22904762
Molecular FormulaC24H14Cl4F3NO3
Molecular Weight563.19 g/mol
Exact Mass560.97
IUPAC Name4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H14Cl4F3NO3/c1-12(23(33)15(11-32)22-17(26)3-2-4-18(22)27)34-21-10-14(6-7-16(21)25)35-20-8-5-13(9-19(20)28)24(29,30)31/h2-10,12,15H,1H3
InChIKeyASFXLGAXUAKIFS-UHFFFAOYSA-N
XLogP8.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile with MolForge

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Related Compounds

4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832
4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 22904853
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
CID 22904769
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
CID 15022509
5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 57035626
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
CID 14517120

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The IUPAC name of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile (CID 22904762) is 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile is CC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The InChIKey is ASFXLGAXUAKIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4F3NO3/c1-12(23(33)15(11-32)22-17(26)3-2-4-18(22)27)34-21-10-14(6-7-16(21)25)35-20-8-5-13(9-19(20)28)24(29,30)31/h2-10,12,15H,1H3.
What are the key properties of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile has a molecular weight of 563.19 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 22904762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).