2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one

C17H20ClFN2O3 — CID 90038560

IUPAC2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2cccc(OCCF)c2)c(Cl)c1=O
InChIInChI=1S/C17H20ClFN2O3/c1-17(2,3)21-16(22)15(18)14(10-20-21)24-11-12-5-4-6-13(9-12)23-8-7-19/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyKZIUEGWLCMNCCQ-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.58
Rot. Bonds6

About 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one (PubChem CID 90038560) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one
PubChem CID90038560
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2cccc(OCCF)c2)c(Cl)c1=O
InChIInChI=1S/C17H20ClFN2O3/c1-17(2,3)21-16(22)15(18)14(10-20-21)24-11-12-5-4-6-13(9-12)23-8-7-19/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyKZIUEGWLCMNCCQ-UHFFFAOYSA-N
XLogP3.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one (CID 90038560) is 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2cccc(OCCF)c2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one?
The InChIKey is KZIUEGWLCMNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-17(2,3)21-16(22)15(18)14(10-20-21)24-11-12-5-4-6-13(9-12)23-8-7-19/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one has a molecular weight of 354.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[3-(2-fluoroethoxy)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90038560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).