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

C19H25ClN2O5 — CID 90036732

IUPAC2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCOCCO)cc2)c(Cl)c1=O
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)22-18(24)17(20)16(12-21-22)27-13-14-4-6-15(7-5-14)26-11-10-25-9-8-23/h4-7,12,23H,8-11,13H2,1-3H3
InChIKeyBMANVMNDJVIJRE-UHFFFAOYSA-N
MW396.87 g/mol
LogP2.62
Rot. Bonds9

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

2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one (PubChem CID 90036732) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
PubChem CID90036732
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCOCCO)cc2)c(Cl)c1=O
InChIInChI=1S/C19H25ClN2O5/c1-19(2,3)22-18(24)17(20)16(12-21-22)27-13-14-4-6-15(7-5-14)26-11-10-25-9-8-23/h4-7,12,23H,8-11,13H2,1-3H3
InChIKeyBMANVMNDJVIJRE-UHFFFAOYSA-N
XLogP2.62
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one (CID 90036732) is 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one?
The InChIKey is BMANVMNDJVIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-19(2,3)22-18(24)17(20)16(12-21-22)27-13-14-4-6-15(7-5-14)26-11-10-25-9-8-23/h4-7,12,23H,8-11,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one has a molecular weight of 396.87 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90036732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).