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

C21H15ClF4N2O5 — CID 139895626

IUPACmethyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H15ClF4N2O5/c1-11-12(21(24,25)26)9-27-28(20(11)30)15-8-18(13(22)7-14(15)23)33-17-6-4-3-5-16(17)32-10-19(29)31-2/h3-9H,10H2,1-2H3
InChIKeyQHYRIRCLZVBJTH-UHFFFAOYSA-N
MW486.81 g/mol
LogP4.70
Rot. Bonds6

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

methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate (PubChem CID 139895626) has the molecular formula C21H15ClF4N2O5 and a molecular weight of 486.81 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
PubChem CID139895626
Molecular FormulaC21H15ClF4N2O5
Molecular Weight486.81 g/mol
Exact Mass486.06
IUPAC Namemethyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H15ClF4N2O5/c1-11-12(21(24,25)26)9-27-28(20(11)30)15-8-18(13(22)7-14(15)23)33-17-6-4-3-5-16(17)32-10-19(29)31-2/h3-9H,10H2,1-2H3
InChIKeyQHYRIRCLZVBJTH-UHFFFAOYSA-N
XLogP4.70
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.81
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 22003549
2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22898321
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 160842098
ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 154029882
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 18689486
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487
(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 91093253
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate (CID 139895626) is methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate?
The InChIKey is QHYRIRCLZVBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O5/c1-11-12(21(24,25)26)9-27-28(20(11)30)15-8-18(13(22)7-14(15)23)33-17-6-4-3-5-16(17)32-10-19(29)31-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate?
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate has a molecular weight of 486.81 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate is sourced from PubChem (CID 139895626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).