ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate

C17H13Cl2F4NO4 — CID 134209488

IUPACethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
SMILESCCOC(=O)C(OC)Oc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C17H13Cl2F4NO4/c1-3-27-15(25)16(26-2)28-13-5-9(12(20)6-10(13)18)14-11(19)4-8(7-24-14)17(21,22)23/h4-7,16H,3H2,1-2H3
InChIKeyZMXRKSHLSPZSJA-UHFFFAOYSA-N
MW442.19 g/mol
LogP5.13
Rot. Bonds6

About ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate

ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate (PubChem CID 134209488) has the molecular formula C17H13Cl2F4NO4 and a molecular weight of 442.19 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
PubChem CID134209488
Molecular FormulaC17H13Cl2F4NO4
Molecular Weight442.19 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
SMILESCCOC(=O)C(OC)Oc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C17H13Cl2F4NO4/c1-3-27-15(25)16(26-2)28-13-5-9(12(20)6-10(13)18)14-11(19)4-8(7-24-14)17(21,22)23/h4-7,16H,3H2,1-2H3
InChIKeyZMXRKSHLSPZSJA-UHFFFAOYSA-N
XLogP5.13
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid
CID 175321398
ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 171713828
methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
CID 11488354
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzaldehyde
CID 15335409
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139927493
(2,4-dichlorophenyl)methyl 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 172706747
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 139927496
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
ethyl 2-[2-chloro-5-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
CID 139719044
ethyl 2-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate?
The IUPAC name of ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate (CID 134209488) is ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate?
The canonical SMILES for ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate is CCOC(=O)C(OC)Oc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate?
The InChIKey is ZMXRKSHLSPZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F4NO4/c1-3-27-15(25)16(26-2)28-13-5-9(12(20)6-10(13)18)14-11(19)4-8(7-24-14)17(21,22)23/h4-7,16H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate?
ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate has a molecular weight of 442.19 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate is sourced from PubChem (CID 134209488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).