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

C18H23ClN2O4 — CID 59678647

IUPAC2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCO)cc2)c(Cl)c1=O
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)21-17(23)16(19)15(10-20-21)25-12-14-6-4-13(5-7-14)11-24-9-8-22/h4-7,10,22H,8-9,11-12H2,1-3H3
InChIKeyXTNLABPPRDUGLZ-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.74
Rot. Bonds7

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

2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one (PubChem CID 59678647) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
PubChem CID59678647
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCO)cc2)c(Cl)c1=O
InChIInChI=1S/C18H23ClN2O4/c1-18(2,3)21-17(23)16(19)15(10-20-21)25-12-14-6-4-13(5-7-14)11-24-9-8-22/h4-7,10,22H,8-9,11-12H2,1-3H3
InChIKeyXTNLABPPRDUGLZ-UHFFFAOYSA-N
XLogP2.74
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one (CID 59678647) is 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCO)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one?
The InChIKey is XTNLABPPRDUGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-18(2,3)21-17(23)16(19)15(10-20-21)25-12-14-6-4-13(5-7-14)11-24-9-8-22/h4-7,10,22H,8-9,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one has a molecular weight of 366.85 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 59678647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).