4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C22H26N2O5 — CID 58061219

IUPAC4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2ccc(OC)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H26N2O5/c1-7-13-8-9-14(28-17-11-10-16(27-6)23-24-17)12-15(13)18-19(25)21(2,3)29-22(4,5)20(18)26/h8-12,25H,7H2,1-6H3
InChIKeyRUZUUHFBNOOQSE-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.27
Rot. Bonds5

About 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061219) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061219
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2ccc(OC)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H26N2O5/c1-7-13-8-9-14(28-17-11-10-16(27-6)23-24-17)12-15(13)18-19(25)21(2,3)29-22(4,5)20(18)26/h8-12,25H,7H2,1-6H3
InChIKeyRUZUUHFBNOOQSE-UHFFFAOYSA-N
XLogP4.27
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061219) is 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2ccc(OC)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is RUZUUHFBNOOQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-7-13-8-9-14(28-17-11-10-16(27-6)23-24-17)12-15(13)18-19(25)21(2,3)29-22(4,5)20(18)26/h8-12,25H,7H2,1-6H3.
What are the key properties of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 398.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).