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

C22H25ClN2O5 — CID 58061228

IUPAC4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O5/c1-7-12-8-9-13(29-20-15(28-6)11-16(23)24-25-20)10-14(12)17-18(26)21(2,3)30-22(4,5)19(17)27/h8-11,26H,7H2,1-6H3
InChIKeyVGAMKMGLDFRLFR-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.92
Rot. Bonds5

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

4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061228) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061228
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O5/c1-7-12-8-9-13(29-20-15(28-6)11-16(23)24-25-20)10-14(12)17-18(26)21(2,3)30-22(4,5)19(17)27/h8-11,26H,7H2,1-6H3
InChIKeyVGAMKMGLDFRLFR-UHFFFAOYSA-N
XLogP4.92
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061228) is 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is VGAMKMGLDFRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-7-12-8-9-13(29-20-15(28-6)11-16(23)24-25-20)10-14(12)17-18(26)21(2,3)30-22(4,5)19(17)27/h8-11,26H,7H2,1-6H3.
What are the key properties of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 432.90 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).