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

C17H16F4N2O4 — CID 154029882

IUPACethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C
InChIInChI=1S/C17H16F4N2O4/c1-4-26-15(24)8-27-14-6-13(12(18)5-9(14)2)23-16(25)10(3)11(7-22-23)17(19,20)21/h5-7H,4,8H2,1-3H3
InChIKeyOSFZJTBDDHBEMH-UHFFFAOYSA-N
MW388.32 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate (PubChem CID 154029882) has the molecular formula C17H16F4N2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
PubChem CID154029882
Molecular FormulaC17H16F4N2O4
Molecular Weight388.32 g/mol
Exact Mass388.10
IUPAC Nameethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C
InChIInChI=1S/C17H16F4N2O4/c1-4-26-15(24)8-27-14-6-13(12(18)5-9(14)2)23-16(25)10(3)11(7-22-23)17(19,20)21/h5-7H,4,8H2,1-3H3
InChIKeyOSFZJTBDDHBEMH-UHFFFAOYSA-N
XLogP2.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 22003549
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
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-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
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
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-(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
(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
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
CID 171612738
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate (CID 154029882) is ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate is CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C.
What is the InChIKey of ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
The InChIKey is OSFZJTBDDHBEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O4/c1-4-26-15(24)8-27-14-6-13(12(18)5-9(14)2)23-16(25)10(3)11(7-22-23)17(19,20)21/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate?
ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate has a molecular weight of 388.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 154029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).