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

C24H14Cl4F3NO3 — CID 57035626

IUPAC5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
SMILESN#CC(C(=O)CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H14Cl4F3NO3/c25-14-2-4-16(19(27)10-14)17(12-32)21(33)7-8-34-23-11-15(3-5-18(23)26)35-22-6-1-13(9-20(22)28)24(29,30)31/h1-6,9-11,17H,7-8H2
InChIKeyCKEKSLQQBRAZFT-UHFFFAOYSA-N
MW563.19 g/mol
LogP8.76
Rot. Bonds8

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

5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile (PubChem CID 57035626) has the molecular formula C24H14Cl4F3NO3 and a molecular weight of 563.19 g/mol. Its IUPAC name is 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
PubChem CID57035626
Molecular FormulaC24H14Cl4F3NO3
Molecular Weight563.19 g/mol
Exact Mass560.97
IUPAC Name5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
SMILESN#CC(C(=O)CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H14Cl4F3NO3/c25-14-2-4-16(19(27)10-14)17(12-32)21(33)7-8-34-23-11-15(3-5-18(23)26)35-22-6-1-13(9-20(22)28)24(29,30)31/h1-6,9-11,17H,7-8H2
InChIKeyCKEKSLQQBRAZFT-UHFFFAOYSA-N
XLogP8.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile with MolForge

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Related Compounds

2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile
CID 67708776
4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
CID 22904848
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
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
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
CID 88623860
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
(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
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The IUPAC name of 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile (CID 57035626) is 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile is N#CC(C(=O)CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The InChIKey is CKEKSLQQBRAZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4F3NO3/c25-14-2-4-16(19(27)10-14)17(12-32)21(33)7-8-34-23-11-15(3-5-18(23)26)35-22-6-1-13(9-20(22)28)24(29,30)31/h1-6,9-11,17H,7-8H2.
What are the key properties of 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile has a molecular weight of 563.19 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 57035626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).