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

C18H16ClF3N4O4 — CID 11201638

IUPAC2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCOc1c(F)c(F)cc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)c1F
InChIInChI=1S/C18H16ClF3N4O4/c1-18(2,3)26-17(27)12(19)10(6-23-26)29-7-11-24-25-16(30-11)8-5-9(20)14(22)15(28-4)13(8)21/h5-6H,7H2,1-4H3
InChIKeyZTNZEKHLRRXQDG-UHFFFAOYSA-N
MW444.80 g/mol
LogP3.71
Rot. Bonds5

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

2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (PubChem CID 11201638) has the molecular formula C18H16ClF3N4O4 and a molecular weight of 444.80 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
PubChem CID11201638
Molecular FormulaC18H16ClF3N4O4
Molecular Weight444.80 g/mol
Exact Mass444.08
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCOc1c(F)c(F)cc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)c1F
InChIInChI=1S/C18H16ClF3N4O4/c1-18(2,3)26-17(27)12(19)10(6-23-26)29-7-11-24-25-16(30-11)8-5-9(20)14(22)15(28-4)13(8)21/h5-6H,7H2,1-4H3
InChIKeyZTNZEKHLRRXQDG-UHFFFAOYSA-N
XLogP3.71
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (CID 11201638) is 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is COc1c(F)c(F)cc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)c1F.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The InChIKey is ZTNZEKHLRRXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O4/c1-18(2,3)26-17(27)12(19)10(6-23-26)29-7-11-24-25-16(30-11)8-5-9(20)14(22)15(28-4)13(8)21/h5-6H,7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one has a molecular weight of 444.80 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[5-(2,4,5-trifluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is sourced from PubChem (CID 11201638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).