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

C19H24ClN3O4 — CID 144572034

IUPAC2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one
SMILESCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-5-6-7-14-9-8-13(10-15(14)23(25)26)12-27-16-11-21-22(19(2,3)4)18(24)17(16)20/h8-11H,5-7,12H2,1-4H3
InChIKeyCFJUBNCOVXKACN-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.48
Rot. Bonds7

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

2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one (PubChem CID 144572034) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one
PubChem CID144572034
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one
SMILESCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24ClN3O4/c1-5-6-7-14-9-8-13(10-15(14)23(25)26)12-27-16-11-21-22(19(2,3)4)18(24)17(16)20/h8-11H,5-7,12H2,1-4H3
InChIKeyCFJUBNCOVXKACN-UHFFFAOYSA-N
XLogP4.48
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
CID 90038797
5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 118229064
2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one
CID 90062850
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
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-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
CID 90062702
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
CID 126513451
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one (CID 144572034) is 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one is CCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one?
The InChIKey is CFJUBNCOVXKACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-5-6-7-14-9-8-13(10-15(14)23(25)26)12-27-16-11-21-22(19(2,3)4)18(24)17(16)20/h8-11H,5-7,12H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one?
2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one has a molecular weight of 393.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-butyl-3-nitrophenyl)methoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 144572034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).