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

C18H22BrFN2O3 — CID 73293083

IUPAC4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)c(Br)c1=O
InChIInChI=1S/C18H22BrFN2O3/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
InChIKeyKDODAHWTQWAJFT-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.83
Rot. Bonds7

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

4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 73293083) has the molecular formula C18H22BrFN2O3 and a molecular weight of 413.29 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
PubChem CID73293083
Molecular FormulaC18H22BrFN2O3
Molecular Weight413.29 g/mol
Exact Mass412.08
IUPAC Name4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)c(Br)c1=O
InChIInChI=1S/C18H22BrFN2O3/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
InChIKeyKDODAHWTQWAJFT-UHFFFAOYSA-N
XLogP3.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.83
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 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one (CID 73293083) is 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is KDODAHWTQWAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O3/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.
What are the key properties of 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one?
4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 413.29 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 73293083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).