5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one

C19H23ClN2O3 — CID 144571966

IUPAC5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCC(=O)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H23ClN2O3/c1-5-6-15(23)14-9-7-13(8-10-14)12-25-16-11-21-22(19(2,3)4)18(24)17(16)20/h7-11H,5-6,12H2,1-4H3
InChIKeyKFEHFPHETMAAOE-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.21
Rot. Bonds6

About 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one

5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 144571966) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID144571966
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCC(=O)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H23ClN2O3/c1-5-6-15(23)14-9-7-13(8-10-14)12-25-16-11-21-22(19(2,3)4)18(24)17(16)20/h7-11H,5-6,12H2,1-4H3
InChIKeyKFEHFPHETMAAOE-UHFFFAOYSA-N
XLogP4.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 118229024
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-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057859
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
2-tert-butyl-4-chloro-5-[[4-(4-fluorobutan-2-yloxy)phenyl]methoxy]pyridazin-3-one
CID 24864644
2-tert-butyl-4-chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]pyridazin-3-one
CID 90038250
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690
2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057564

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one (CID 144571966) is 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one is CCCC(=O)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is KFEHFPHETMAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-5-6-15(23)14-9-7-13(8-10-14)12-25-16-11-21-22(19(2,3)4)18(24)17(16)20/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 362.86 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 144571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).