4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C21H22Cl2N2O4 — CID 58061058

About 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061058) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

• Compound Name: 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
• PubChem CID: 58061058
• Molecular Formula: C21H22Cl2N2O4
• Molecular Weight: 437.32 g/mol
• Exact Mass: 436.10
• IUPAC Name: 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
• SMILES: CCc1ccc(Oc2cc(Cl)c(Cl)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
• InChI: InChI=1S/C21H22Cl2N2O4/c1-6-11-7-8-12(28-15-10-14(22)19(23)25-24-15)9-13(11)16-17(26)20(2,3)29-21(4,5)18(16)27/h7-10,26H,6H2,1-5H3
• InChIKey: XOQFSHUIPJXDBP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.32
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The IUPAC name of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061058) is 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

What is the SMILES notation for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The canonical SMILES for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cc(Cl)c(Cl)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.

What is the InChIKey of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

The InChIKey is XOQFSHUIPJXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-6-11-7-8-12(28-15-10-14(22)19(23)25-24-15)9-13(11)16-17(26)20(2,3)29-21(4,5)18(16)27/h7-10,26H,6H2,1-5H3.

What are the key properties of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?

4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 437.32 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).