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

C18H23FN2O3 — CID 73293082

IUPAC2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)cc1=O
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)21-17(22)10-16(11-20-21)24-13-15-6-4-14(5-7-15)12-23-9-8-19/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyXRMALJGTLSJEKI-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.06
Rot. Bonds7

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

2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 73293082) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
PubChem CID73293082
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)cc1=O
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)21-17(22)10-16(11-20-21)24-13-15-6-4-14(5-7-15)12-23-9-8-19/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyXRMALJGTLSJEKI-UHFFFAOYSA-N
XLogP3.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.06
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-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (CID 73293082) is 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)cc1=O.
What is the InChIKey of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is XRMALJGTLSJEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-18(2,3)21-17(22)10-16(11-20-21)24-13-15-6-4-14(5-7-15)12-23-9-8-19/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 334.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 73293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).