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

C19H24Cl2N2O3 — CID 118229064

IUPAC5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCCOc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(Cl)c1
InChIInChI=1S/C19H24Cl2N2O3/c1-5-6-9-25-14-8-7-13(15(20)10-14)12-26-16-11-22-23(19(2,3)4)18(24)17(16)21/h7-8,10-11H,5-6,9,12H2,1-4H3
InChIKeyKGTCNBHYWWKFTM-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.06
Rot. Bonds7

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

5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 118229064) has the molecular formula C19H24Cl2N2O3 and a molecular weight of 399.32 g/mol. Its IUPAC name is 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID118229064
Molecular FormulaC19H24Cl2N2O3
Molecular Weight399.32 g/mol
Exact Mass398.12
IUPAC Name5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCCOc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(Cl)c1
InChIInChI=1S/C19H24Cl2N2O3/c1-5-6-9-25-14-8-7-13(15(20)10-14)12-26-16-11-22-23(19(2,3)4)18(24)17(16)21/h7-8,10-11H,5-6,9,12H2,1-4H3
InChIKeyKGTCNBHYWWKFTM-UHFFFAOYSA-N
XLogP5.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.06
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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Related Compounds

2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one
CID 118229049
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-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
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
5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 118229066
2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293242
2-tert-butyl-4-chloro-5-[[4-(4-fluorobut-1-ynyl)phenyl]methoxy]pyridazin-3-one
CID 90062702
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086
2-tert-butyl-4-chloro-5-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
CID 11406775

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one (CID 118229064) is 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one is CCCCOc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)c(Cl)c1.
What is the InChIKey of 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is KGTCNBHYWWKFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O3/c1-5-6-9-25-14-8-7-13(15(20)10-14)12-26-16-11-22-23(19(2,3)4)18(24)17(16)21/h7-8,10-11H,5-6,9,12H2,1-4H3.
What are the key properties of 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 399.32 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-2-chlorophenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 118229064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).