2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one

C20H26ClFN2O3 — CID 73293242

IUPAC2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
SMILESCC(OCCCF)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H26ClFN2O3/c1-14(26-11-5-10-22)16-8-6-15(7-9-16)13-27-17-12-23-24(20(2,3)4)19(25)18(17)21/h6-9,12,14H,5,10-11,13H2,1-4H3
InChIKeyQOGPFFNUOQWVGH-UHFFFAOYSA-N
MW396.89 g/mol
LogP4.67
Rot. Bonds8

About 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one (PubChem CID 73293242) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
PubChem CID73293242
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
SMILESCC(OCCCF)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H26ClFN2O3/c1-14(26-11-5-10-22)16-8-6-15(7-9-16)13-27-17-12-23-24(20(2,3)4)19(25)18(17)21/h6-9,12,14H,5,10-11,13H2,1-4H3
InChIKeyQOGPFFNUOQWVGH-UHFFFAOYSA-N
XLogP4.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.67
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-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one (CID 73293242) is 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one is CC(OCCCF)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one?
The InChIKey is QOGPFFNUOQWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c1-14(26-11-5-10-22)16-8-6-15(7-9-16)13-27-17-12-23-24(20(2,3)4)19(25)18(17)21/h6-9,12,14H,5,10-11,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one has a molecular weight of 396.89 g/mol, XLogP of 4.67, 8 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-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 73293242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).