2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one

C20H27ClN2O2 — CID 24864465

IUPAC2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(CCOc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-19(2,3)15-9-7-14(8-10-15)11-12-25-16-13-22-23(20(4,5)6)18(24)17(16)21/h7-10,13H,11-12H2,1-6H3
InChIKeyXAWZLBSHJJSYAB-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.57
Rot. Bonds4

About 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one

2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one (PubChem CID 24864465) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one
PubChem CID24864465
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(CCOc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-19(2,3)15-9-7-14(8-10-15)11-12-25-16-13-22-23(20(4,5)6)18(24)17(16)21/h7-10,13H,11-12H2,1-6H3
InChIKeyXAWZLBSHJJSYAB-UHFFFAOYSA-N
XLogP4.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one (CID 24864465) is 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one is CC(C)(C)c1ccc(CCOc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one?
The InChIKey is XAWZLBSHJJSYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-19(2,3)15-9-7-14(8-10-15)11-12-25-16-13-22-23(20(4,5)6)18(24)17(16)21/h7-10,13H,11-12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one?
2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one has a molecular weight of 362.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-(4-tert-butylphenyl)ethoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 24864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).