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

C21H22Cl2N2O4 — CID 91120906

IUPAC4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cc(Cl)c(Cl)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H22Cl2N2O4/c1-6-11-7-8-12(28-15-10-14(22)19(23)25-24-15)9-13(11)16-17(26)20(2,3)29-21(4,5)18(16)27/h7-10,16H,6H2,1-5H3
InChIKeyFDVHSQXYWLSNGK-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.95
Rot. Bonds4

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

4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91120906) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91120906
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2cc(Cl)c(Cl)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H22Cl2N2O4/c1-6-11-7-8-12(28-15-10-14(22)19(23)25-24-15)9-13(11)16-17(26)20(2,3)29-21(4,5)18(16)27/h7-10,16H,6H2,1-5H3
InChIKeyFDVHSQXYWLSNGK-UHFFFAOYSA-N
XLogP4.95
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91120906) is 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2cc(Cl)c(Cl)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is FDVHSQXYWLSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-6-11-7-8-12(28-15-10-14(22)19(23)25-24-15)9-13(11)16-17(26)20(2,3)29-21(4,5)18(16)27/h7-10,16H,6H2,1-5H3.
What are the key properties of 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 437.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,6-dichloropyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91120906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).