4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile

C28H16Cl3F4NO3 — CID 22904853

IUPAC4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc3cc(C(F)(F)F)ccc3c2)c(F)cc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H16Cl3F4NO3/c1-14(27(37)21(13-36)20-7-5-18(29)10-22(20)30)38-25-12-26(24(32)11-23(25)31)39-19-6-3-15-8-17(28(33,34)35)4-2-16(15)9-19/h2-12,14,21H,1H3
InChIKeyRQRKWENPFQYSCG-UHFFFAOYSA-N
MW596.79 g/mol
LogP9.39
Rot. Bonds7

About 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile

4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile (PubChem CID 22904853) has the molecular formula C28H16Cl3F4NO3 and a molecular weight of 596.79 g/mol. Its IUPAC name is 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
PubChem CID22904853
Molecular FormulaC28H16Cl3F4NO3
Molecular Weight596.79 g/mol
Exact Mass595.01
IUPAC Name4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
SMILESCC(Oc1cc(Oc2ccc3cc(C(F)(F)F)ccc3c2)c(F)cc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H16Cl3F4NO3/c1-14(27(37)21(13-36)20-7-5-18(29)10-22(20)30)38-25-12-26(24(32)11-23(25)31)39-19-6-3-15-8-17(28(33,34)35)4-2-16(15)9-19/h2-12,14,21H,1H3
InChIKeyRQRKWENPFQYSCG-UHFFFAOYSA-N
XLogP9.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 59.39
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-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832
5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 57035626
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
CID 22904848
methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
CID 22904769
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
CID 70569196
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
CID 54066762
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The IUPAC name of 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile (CID 22904853) is 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile is CC(Oc1cc(Oc2ccc3cc(C(F)(F)F)ccc3c2)c(F)cc1Cl)C(=O)C(C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
The InChIKey is RQRKWENPFQYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl3F4NO3/c1-14(27(37)21(13-36)20-7-5-18(29)10-22(20)30)38-25-12-26(24(32)11-23(25)31)39-19-6-3-15-8-17(28(33,34)35)4-2-16(15)9-19/h2-12,14,21H,1H3.
What are the key properties of 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile?
4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile has a molecular weight of 596.79 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)naphthalen-2-yl]oxyphenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 22904853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).