ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate

C21H16F4N2O4 — CID 16800046

IUPACethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F4N2O4/c1-2-30-20(29)19-17(31-12-13-4-3-5-14(10-13)21(23,24)25)11-18(28)27(26-19)16-8-6-15(22)7-9-16/h3-11H,2,12H2,1H3
InChIKeyJVTGSHNIUDSRLL-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.15
Rot. Bonds6

About ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate (PubChem CID 16800046) has the molecular formula C21H16F4N2O4 and a molecular weight of 436.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate
PubChem CID16800046
Molecular FormulaC21H16F4N2O4
Molecular Weight436.36 g/mol
Exact Mass436.10
IUPAC Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F4N2O4/c1-2-30-20(29)19-17(31-12-13-4-3-5-14(10-13)21(23,24)25)11-18(28)27(26-19)16-8-6-15(22)7-9-16/h3-11H,2,12H2,1H3
InChIKeyJVTGSHNIUDSRLL-UHFFFAOYSA-N
XLogP4.15
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate (CID 16800046) is ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate?
The InChIKey is JVTGSHNIUDSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4/c1-2-30-20(29)19-17(31-12-13-4-3-5-14(10-13)21(23,24)25)11-18(28)27(26-19)16-8-6-15(22)7-9-16/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[3-(trifluoromethyl)phenyl]methoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 16800046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).