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

C24H15Cl3F3NO3 — CID 22904832

IUPAC4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C24H15Cl3F3NO3/c1-13(23(32)18(12-31)14-3-2-4-16(25)9-14)33-22-11-17(6-7-19(22)26)34-21-8-5-15(10-20(21)27)24(28,29)30/h2-11,13,18H,1H3
InChIKeyYKJGFMJZJUJGNG-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.10
Rot. Bonds7

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

4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile (PubChem CID 22904832) has the molecular formula C24H15Cl3F3NO3 and a molecular weight of 528.74 g/mol. Its IUPAC name is 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
PubChem CID22904832
Molecular FormulaC24H15Cl3F3NO3
Molecular Weight528.74 g/mol
Exact Mass527.01
IUPAC Name4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C24H15Cl3F3NO3/c1-13(23(32)18(12-31)14-3-2-4-16(25)9-14)33-22-11-17(6-7-19(22)26)34-21-8-5-15(10-20(21)27)24(28,29)30/h2-11,13,18H,1H3
InChIKeyYKJGFMJZJUJGNG-UHFFFAOYSA-N
XLogP8.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
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-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
CID 54066762
5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 57035626
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile
CID 67708776
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
CID 70567304
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
CID 87743733
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;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile?
The IUPAC name of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile (CID 22904832) is 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile is CC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)C(C#N)c1cccc(Cl)c1.
What is the InChIKey of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile?
The InChIKey is YKJGFMJZJUJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3F3NO3/c1-13(23(32)18(12-31)14-3-2-4-16(25)9-14)33-22-11-17(6-7-19(22)26)34-21-8-5-15(10-20(21)27)24(28,29)30/h2-11,13,18H,1H3.
What are the key properties of 4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile?
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile has a molecular weight of 528.74 g/mol, XLogP of 8.10, 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-(3-chlorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 22904832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).