4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H25ClN2O5 — CID 123267847

IUPAC4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1C(=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/h8-11,17H,7H2,1-6H3
InChIKeyQPYBGQMVDXLFRN-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.30
Rot. Bonds5

About 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123267847) 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]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123267847
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1C(=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/h8-11,17H,7H2,1-6H3
InChIKeyQPYBGQMVDXLFRN-UHFFFAOYSA-N
XLogP4.30
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.30
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-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123267847) is 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2nnc(Cl)cc2OC)cc1C1C(=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]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is QPYBGQMVDXLFRN-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/h8-11,17H,7H2,1-6H3.
What are the key properties of 4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(6-chloro-4-methoxypyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 432.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 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]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).