2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one

C19H24ClFN2O2 — CID 11268584

IUPAC2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCC[18F])cc2)c(Cl)c1=O
InChIInChI=1S/C19H24ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,4-6,11,13H2,1-3H3/i21-1
InChIKeyKXTQTSAQSJMKLA-GJQNQZCXSA-N
MW365.87 g/mol
LogP4.52
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 11268584) has the molecular formula C19H24ClFN2O2 and a molecular weight of 365.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one
PubChem CID11268584
Molecular FormulaC19H24ClFN2O2
Molecular Weight365.87 g/mol
Exact Mass365.15
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(CCCC[18F])cc2)c(Cl)c1=O
InChIInChI=1S/C19H24ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,4-6,11,13H2,1-3H3/i21-1
InChIKeyKXTQTSAQSJMKLA-GJQNQZCXSA-N
XLogP4.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Flurpiridaz F-18
CID 11405965
Flurpiridaz
CID 24864646
5-(Benzyloxy)-2-tert-butyl-4-chloropyridazin-3(2H)-one
CID 13246205
2-Tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one
CID 13246210
2-Tert-butyl-4-chloro-5-[(4-phenylphenyl)methoxy]pyridazin-3-one
CID 13373239
2-Tert-butyl-4-chloro-5-(naphthalen-2-ylmethoxy)pyridazin-3-one
CID 22358070
2-Tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one
CID 24864465
2-Tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one
CID 24864466
2-Tert-butyl-4-chloro-5-[[4-(4-fluorobutyl)phenyl]methoxy]pyridazin-3-one
CID 24864642
2-Tert-butyl-4-chloro-5-[[4-(3-fluorobutyl)phenyl]methoxy]pyridazin-3-one
CID 24864643
2-Tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 24864647
4-bromo-2-(tert-butyl)-5-((4-((2-fluoroethoxy)methyl)benzyl)oxy)pyridazin-3(2H)-one
CID 73293083

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one (CID 11268584) is 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(CCCC[18F])cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is KXTQTSAQSJMKLA-GJQNQZCXSA-N. The full InChI is InChI=1S/C19H24ClFN2O2/c1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21/h7-10,12H,4-6,11,13H2,1-3H3/i21-1.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 365.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 11268584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).