4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H26N2O5 — CID 123451404

IUPAC4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(OC)nn2)cc1C1C(=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/h8-12,18H,7H2,1-6H3
InChIKeyUFQJBCWVUTVXLJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.65
Rot. Bonds5

About 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123451404) 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]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123451404
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(OC)nn2)cc1C1C(=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/h8-12,18H,7H2,1-6H3
InChIKeyUFQJBCWVUTVXLJ-UHFFFAOYSA-N
XLogP3.65
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123451404) is 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2ccc(OC)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is UFQJBCWVUTVXLJ-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/h8-12,18H,7H2,1-6H3.
What are the key properties of 4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-(6-methoxypyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 398.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 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]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).