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

C18H22ClFN2O3 — CID 11405965

IUPAC2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCC[18F])cc2)c(Cl)c1=O
InChIInChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i20-1
InChIKeyRMXZKEPDYBTFOS-LRFGSCOBSA-N
MW367.84 g/mol
LogP3.72
Rot. Bonds7

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

2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 11405965) has the molecular formula C18H22ClFN2O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
PubChem CID11405965
Molecular FormulaC18H22ClFN2O3
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCC[18F])cc2)c(Cl)c1=O
InChIInChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i20-1
InChIKeyRMXZKEPDYBTFOS-LRFGSCOBSA-N
XLogP3.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (CID 11405965) is 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCC[18F])cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is RMXZKEPDYBTFOS-LRFGSCOBSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i20-1.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 367.84 g/mol, XLogP of 3.72, 7 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-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 11405965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).