2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one

C21H28ClFN2O4 — CID 90062690

IUPAC2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCOCCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C21H28ClFN2O4/c1-21(2,3)25-20(26)19(22)18(13-24-25)29-15-17-7-5-16(6-8-17)14-28-12-11-27-10-4-9-23/h5-8,13H,4,9-12,14-15H2,1-3H3
InChIKeyWCDVGPSUCFFHED-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.12
Rot. Bonds11

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

2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one (PubChem CID 90062690) has the molecular formula C21H28ClFN2O4 and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
PubChem CID90062690
Molecular FormulaC21H28ClFN2O4
Molecular Weight426.92 g/mol
Exact Mass426.17
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCOCCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C21H28ClFN2O4/c1-21(2,3)25-20(26)19(22)18(13-24-25)29-15-17-7-5-16(6-8-17)14-28-12-11-27-10-4-9-23/h5-8,13H,4,9-12,14-15H2,1-3H3
InChIKeyWCDVGPSUCFFHED-UHFFFAOYSA-N
XLogP4.12
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one (CID 90062690) is 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCOCCCF)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one?
The InChIKey is WCDVGPSUCFFHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O4/c1-21(2,3)25-20(26)19(22)18(13-24-25)29-15-17-7-5-16(6-8-17)14-28-12-11-27-10-4-9-23/h5-8,13H,4,9-12,14-15H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one has a molecular weight of 426.92 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90062690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).