methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate

C18H12Cl2F3NO4 — CID 70569196

IUPACmethyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)c(C#N)cc1Cl
InChIInChI=1S/C18H12Cl2F3NO4/c1-9(17(25)26-2)27-16-7-15(10(8-24)5-12(16)19)28-14-4-3-11(6-13(14)20)18(21,22)23/h3-7,9H,1-2H3
InChIKeyXOKATLAKYPBKTQ-UHFFFAOYSA-N
MW434.20 g/mol
LogP5.62
Rot. Bonds5

About methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate

methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate (PubChem CID 70569196) has the molecular formula C18H12Cl2F3NO4 and a molecular weight of 434.20 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
PubChem CID70569196
Molecular FormulaC18H12Cl2F3NO4
Molecular Weight434.20 g/mol
Exact Mass433.01
IUPAC Namemethyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)c(C#N)cc1Cl
InChIInChI=1S/C18H12Cl2F3NO4/c1-9(17(25)26-2)27-16-7-15(10(8-24)5-12(16)19)28-14-4-3-11(6-13(14)20)18(21,22)23/h3-7,9H,1-2H3
InChIKeyXOKATLAKYPBKTQ-UHFFFAOYSA-N
XLogP5.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.20
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
CID 14517120
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
CID 70567304
2-[2-chloro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 83409482
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
CID 12893344
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
methyl (2R)-2-(4-tert-butyl-2-methylphenoxy)propanoate
CID 94156912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate?
The IUPAC name of methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate (CID 70569196) is methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate?
The canonical SMILES for methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate is COC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)c(C#N)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate?
The InChIKey is XOKATLAKYPBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO4/c1-9(17(25)26-2)27-16-7-15(10(8-24)5-12(16)19)28-14-4-3-11(6-13(14)20)18(21,22)23/h3-7,9H,1-2H3.
What are the key properties of methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate?
methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate has a molecular weight of 434.20 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate is sourced from PubChem (CID 70569196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).