methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate

C16H12ClF4NO4 — CID 14207645

IUPACmethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C16H12ClF4NO4/c1-8(15(23)24-2)25-13-4-3-10(6-12(13)18)26-14-11(17)5-9(7-22-14)16(19,20)21/h3-8H,1-2H3
InChIKeyDCZPVFBDNZUMPD-UHFFFAOYSA-N
MW393.72 g/mol
LogP4.63
Rot. Bonds5

About methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate

methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate (PubChem CID 14207645) has the molecular formula C16H12ClF4NO4 and a molecular weight of 393.72 g/mol. Its IUPAC name is methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate
PubChem CID14207645
Molecular FormulaC16H12ClF4NO4
Molecular Weight393.72 g/mol
Exact Mass393.04
IUPAC Namemethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C16H12ClF4NO4/c1-8(15(23)24-2)25-13-4-3-10(6-12(13)18)26-14-11(17)5-9(7-22-14)16(19,20)21/h3-8H,1-2H3
InChIKeyDCZPVFBDNZUMPD-UHFFFAOYSA-N
XLogP4.63
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate?
The IUPAC name of methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate (CID 14207645) is methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1F.
What is the InChIKey of methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate?
The InChIKey is DCZPVFBDNZUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO4/c1-8(15(23)24-2)25-13-4-3-10(6-12(13)18)26-14-11(17)5-9(7-22-14)16(19,20)21/h3-8H,1-2H3.
What are the key properties of methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate?
methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate has a molecular weight of 393.72 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenoxy]propanoate is sourced from PubChem (CID 14207645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).