2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol

C19H28ClN3O5 — CID 73332098

IUPAC2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol
SMILESCOCCOCCOc1ccc(COC2=C(Cl)C(O)N(C(C)(C)C)N=C2)cn1
InChIInChI=1S/C19H28ClN3O5/c1-19(2,3)23-18(24)17(20)15(12-22-23)28-13-14-5-6-16(21-11-14)27-10-9-26-8-7-25-4/h5-6,11-12,18,24H,7-10,13H2,1-4H3
InChIKeyYEDHCELFMFBSDV-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.51
Rot. Bonds10

About 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol

2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol (PubChem CID 73332098) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol
PubChem CID73332098
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Name2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol
SMILESCOCCOCCOc1ccc(COC2=C(Cl)C(O)N(C(C)(C)C)N=C2)cn1
InChIInChI=1S/C19H28ClN3O5/c1-19(2,3)23-18(24)17(20)15(12-22-23)28-13-14-5-6-16(21-11-14)27-10-9-26-8-7-25-4/h5-6,11-12,18,24H,7-10,13H2,1-4H3
InChIKeyYEDHCELFMFBSDV-UHFFFAOYSA-N
XLogP2.51
TPSA85.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol (CID 73332098) is 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol is COCCOCCOc1ccc(COC2=C(Cl)C(O)N(C(C)(C)C)N=C2)cn1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol?
The InChIKey is YEDHCELFMFBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O5/c1-19(2,3)23-18(24)17(20)15(12-22-23)28-13-14-5-6-16(21-11-14)27-10-9-26-8-7-25-4/h5-6,11-12,18,24H,7-10,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol?
2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol has a molecular weight of 413.90 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol is sourced from PubChem (CID 73332098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).