2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one

C17H14Cl3FN4O3 — CID 10884819

IUPAC2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c(Cl)c1=O
InChIInChI=1S/C17H14Cl3FN4O3/c1-17(2,3)25-16(26)14(20)12(6-22-25)27-7-13-23-24-15(28-13)8-4-11(21)10(19)5-9(8)18/h4-6H,7H2,1-3H3
InChIKeyCCTIKIMGVAIECA-UHFFFAOYSA-N
MW447.68 g/mol
LogP4.73
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (PubChem CID 10884819) has the molecular formula C17H14Cl3FN4O3 and a molecular weight of 447.68 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
PubChem CID10884819
Molecular FormulaC17H14Cl3FN4O3
Molecular Weight447.68 g/mol
Exact Mass446.01
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c(Cl)c1=O
InChIInChI=1S/C17H14Cl3FN4O3/c1-17(2,3)25-16(26)14(20)12(6-22-25)27-7-13-23-24-15(28-13)8-4-11(21)10(19)5-9(8)18/h4-6H,7H2,1-3H3
InChIKeyCCTIKIMGVAIECA-UHFFFAOYSA-N
XLogP4.73
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.68
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (CID 10884819) is 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The InChIKey is CCTIKIMGVAIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3FN4O3/c1-17(2,3)25-16(26)14(20)12(6-22-25)27-7-13-23-24-15(28-13)8-4-11(21)10(19)5-9(8)18/h4-6H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one has a molecular weight of 447.68 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is sourced from PubChem (CID 10884819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).