methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate

C12H15F3N2O5 — CID 146218082

IUPACmethyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate
SMILESCOC(=O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O5/c1-20-9(18)3-2-4-21-5-6-22-8-7-16-17-11(19)10(8)12(13,14)15/h7H,2-6H2,1H3,(H,17,19)
InChIKeyJNJQEIKZCFUVLK-UHFFFAOYSA-N
MW324.26 g/mol
LogP1.14
Rot. Bonds8

About methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate

methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate (PubChem CID 146218082) has the molecular formula C12H15F3N2O5 and a molecular weight of 324.26 g/mol. Its IUPAC name is methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate
PubChem CID146218082
Molecular FormulaC12H15F3N2O5
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Namemethyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate
SMILESCOC(=O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O5/c1-20-9(18)3-2-4-21-5-6-22-8-7-16-17-11(19)10(8)12(13,14)15/h7H,2-6H2,1H3,(H,17,19)
InChIKeyJNJQEIKZCFUVLK-UHFFFAOYSA-N
XLogP1.14
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate?
The IUPAC name of methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate (CID 146218082) is methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate?
The canonical SMILES for methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate is COC(=O)CCCOCCOc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate?
The InChIKey is JNJQEIKZCFUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O5/c1-20-9(18)3-2-4-21-5-6-22-8-7-16-17-11(19)10(8)12(13,14)15/h7H,2-6H2,1H3,(H,17,19).
What are the key properties of methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate?
methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate has a molecular weight of 324.26 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate is sourced from PubChem (CID 146218082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).