2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid

C20H12ClF4NO4 — CID 24800103

IUPAC2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2cc(C(F)(F)F)c(C(=O)O)c(Oc3ccccc3Cl)n2)c1F
InChIInChI=1S/C20H12ClF4NO4/c1-29-15-8-4-5-10(17(15)22)13-9-11(20(23,24)25)16(19(27)28)18(26-13)30-14-7-3-2-6-12(14)21/h2-9H,1H3,(H,27,28)
InChIKeyXASLXJQUHLCKPZ-UHFFFAOYSA-N
MW441.76 g/mol
LogP6.06
Rot. Bonds5

About 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid

2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 24800103) has the molecular formula C20H12ClF4NO4 and a molecular weight of 441.76 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID24800103
Molecular FormulaC20H12ClF4NO4
Molecular Weight441.76 g/mol
Exact Mass441.04
IUPAC Name2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cccc(-c2cc(C(F)(F)F)c(C(=O)O)c(Oc3ccccc3Cl)n2)c1F
InChIInChI=1S/C20H12ClF4NO4/c1-29-15-8-4-5-10(17(15)22)13-9-11(20(23,24)25)16(19(27)28)18(26-13)30-14-7-3-2-6-12(14)21/h2-9H,1H3,(H,27,28)
InChIKeyXASLXJQUHLCKPZ-UHFFFAOYSA-N
XLogP6.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.76
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 24800103) is 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid is COc1cccc(-c2cc(C(F)(F)F)c(C(=O)O)c(Oc3ccccc3Cl)n2)c1F.
What is the InChIKey of 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XASLXJQUHLCKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO4/c1-29-15-8-4-5-10(17(15)22)13-9-11(20(23,24)25)16(19(27)28)18(26-13)30-14-7-3-2-6-12(14)21/h2-9H,1H3,(H,27,28).
What are the key properties of 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 441.76 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-6-(2-fluoro-3-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 24800103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).