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

C22H25ClN2O4 — CID 58061377

IUPAC4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(C)c(Cl)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-16-10-12(2)20(23)25-24-16)11-15(13)17-18(26)21(3,4)29-22(5,6)19(17)27/h8-11,26H,7H2,1-6H3
InChIKeyAKNMDMUXZYBKTL-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.22
Rot. Bonds4

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

4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061377) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061377
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(C)c(Cl)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-16-10-12(2)20(23)25-24-16)11-15(13)17-18(26)21(3,4)29-22(5,6)19(17)27/h8-11,26H,7H2,1-6H3
InChIKeyAKNMDMUXZYBKTL-UHFFFAOYSA-N
XLogP5.22
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061377) is 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cc(C)c(Cl)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is AKNMDMUXZYBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-7-13-8-9-14(28-16-10-12(2)20(23)25-24-16)11-15(13)17-18(26)21(3,4)29-22(5,6)19(17)27/h8-11,26H,7H2,1-6H3.
What are the key properties of 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 416.91 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).