methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate

C15H11ClF4N2O4 — CID 145267015

IUPACmethyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O4/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(8(16)4-9(7)17)26-6-13(24)25-2/h3-5H,6H2,1-2H3
InChIKeyVRDMTYKYQSRTGH-UHFFFAOYSA-N
MW394.71 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate

methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate (PubChem CID 145267015) has the molecular formula C15H11ClF4N2O4 and a molecular weight of 394.71 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
PubChem CID145267015
Molecular FormulaC15H11ClF4N2O4
Molecular Weight394.71 g/mol
Exact Mass394.03
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClF4N2O4/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(8(16)4-9(7)17)26-6-13(24)25-2/h3-5H,6H2,1-2H3
InChIKeyVRDMTYKYQSRTGH-UHFFFAOYSA-N
XLogP2.81
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
CID 151942591
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266956
methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
CID 145266920
methyl 2-[2-chloro-5-[5-chloro-1-(difluoromethyl)-2-methylimidazol-4-yl]-4-fluorophenoxy]acetate
CID 19959935
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate (CID 145267015) is methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate is COC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate?
The InChIKey is VRDMTYKYQSRTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2O4/c1-22-12(15(18,19)20)5-10(23)14(21-22)7-3-11(8(16)4-9(7)17)26-6-13(24)25-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate?
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate has a molecular weight of 394.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate is sourced from PubChem (CID 145267015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).