3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid

C16H11Cl2F4NO4 — CID 175321398

IUPAC3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid
SMILESCOC(COc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C16H11Cl2F4NO4/c1-26-13(15(24)25)6-27-12-3-8(11(19)4-9(12)17)14-10(18)2-7(5-23-14)16(20,21)22/h2-5,13H,6H2,1H3,(H,24,25)
InChIKeyOMNFEOSRUZDCHT-UHFFFAOYSA-N
MW428.17 g/mol
LogP4.69
Rot. Bonds6

About 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid

3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid (PubChem CID 175321398) has the molecular formula C16H11Cl2F4NO4 and a molecular weight of 428.17 g/mol. Its IUPAC name is 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid
PubChem CID175321398
Molecular FormulaC16H11Cl2F4NO4
Molecular Weight428.17 g/mol
Exact Mass427.00
IUPAC Name3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid
SMILESCOC(COc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C16H11Cl2F4NO4/c1-26-13(15(24)25)6-27-12-3-8(11(19)4-9(12)17)14-10(18)2-7(5-23-14)16(20,21)22/h2-5,13H,6H2,1H3,(H,24,25)
InChIKeyOMNFEOSRUZDCHT-UHFFFAOYSA-N
XLogP4.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid with MolForge

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Related Compounds

ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
CID 134209488
methyl 2-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]sulfonyl-methylamino]acetate
CID 11488354
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzaldehyde
CID 15335409
ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 171713828
2-(5-azido-4-chloro-2-fluorophenyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 22466148
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139927493
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 139927496
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanoic acid
CID 62676790
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 103596049
(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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid (CID 175321398) is 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid is COC(COc1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid?
The InChIKey is OMNFEOSRUZDCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F4NO4/c1-26-13(15(24)25)6-27-12-3-8(11(19)4-9(12)17)14-10(18)2-7(5-23-14)16(20,21)22/h2-5,13H,6H2,1H3,(H,24,25).
What are the key properties of 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid?
3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid has a molecular weight of 428.17 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxypropanoic acid is sourced from PubChem (CID 175321398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).