2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one

C18H24ClN3O5 — CID 73057564

IUPAC2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)22-17(24)16(19)14(11-21-22)27-12-13-4-5-15(20-10-13)26-9-8-25-7-6-23/h4-5,10-11,23H,6-9,12H2,1-3H3
InChIKeyPNJYZWHRJKQPQT-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.01
Rot. Bonds9

About 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one (PubChem CID 73057564) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
PubChem CID73057564
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)22-17(24)16(19)14(11-21-22)27-12-13-4-5-15(20-10-13)26-9-8-25-7-6-23/h4-5,10-11,23H,6-9,12H2,1-3H3
InChIKeyPNJYZWHRJKQPQT-UHFFFAOYSA-N
XLogP2.01
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057859
2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
CID 90038250
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol
CID 159996503
2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one
CID 90062850
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
CID 126513451
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one (CID 73057564) is 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one?
The InChIKey is PNJYZWHRJKQPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-18(2,3)22-17(24)16(19)14(11-21-22)27-12-13-4-5-15(20-10-13)26-9-8-25-7-6-23/h4-5,10-11,23H,6-9,12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one has a molecular weight of 397.86 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 73057564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).