2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate

C20H23ClN2O6 — CID 126513451

IUPAC2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCOC(=O)C=O)cc2)c(Cl)c1=O
InChIInChI=1S/C20H23ClN2O6/c1-20(2,3)23-19(26)18(21)16(10-22-23)29-13-15-6-4-14(5-7-15)12-27-8-9-28-17(25)11-24/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyDHSUHCOBASBBGP-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.49
Rot. Bonds9

About 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate

2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate (PubChem CID 126513451) has the molecular formula C20H23ClN2O6 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate.

Molecular Properties

Compound Name2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
PubChem CID126513451
Molecular FormulaC20H23ClN2O6
Molecular Weight422.87 g/mol
Exact Mass422.12
IUPAC Name2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCOC(=O)C=O)cc2)c(Cl)c1=O
InChIInChI=1S/C20H23ClN2O6/c1-20(2,3)23-19(26)18(21)16(10-22-23)29-13-15-6-4-14(5-7-15)12-27-8-9-28-17(25)11-24/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyDHSUHCOBASBBGP-UHFFFAOYSA-N
XLogP2.49
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate with MolForge

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Related Compounds

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-(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-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
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-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 118229024
2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057859
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-(1-hydroxy-2-methylpropan-2-yl)pyridazin-3-one
CID 90062686
2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057564
2-tert-butyl-4-chloro-5-[[4-(4-fluorobutan-2-yloxy)phenyl]methoxy]pyridazin-3-one
CID 24864644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate?
The IUPAC name of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate (CID 126513451) is 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate.
What is the SMILES notation for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate?
The canonical SMILES for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate is CC(C)(C)n1ncc(OCc2ccc(COCCOC(=O)C=O)cc2)c(Cl)c1=O.
What is the InChIKey of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate?
The InChIKey is DHSUHCOBASBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6/c1-20(2,3)23-19(26)18(21)16(10-22-23)29-13-15-6-4-14(5-7-15)12-27-8-9-28-17(25)11-24/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate?
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate has a molecular weight of 422.87 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate is sourced from PubChem (CID 126513451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).