4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H21Cl2F2NO4 — CID 123775739

IUPAC4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl2F2NO4/c1-6-10-7-8-11(30-20-15(24)16(25)14(23)19(26)27-20)9-12(10)13-17(28)21(2,3)31-22(4,5)18(13)29/h7-9,13H,6H2,1-5H3
InChIKeyMGYTZWMCKRBDCD-UHFFFAOYSA-N
MW472.32 g/mol
LogP5.83
Rot. Bonds4

About 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123775739) has the molecular formula C22H21Cl2F2NO4 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123775739
Molecular FormulaC22H21Cl2F2NO4
Molecular Weight472.32 g/mol
Exact Mass471.08
IUPAC Name4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21Cl2F2NO4/c1-6-10-7-8-11(30-20-15(24)16(25)14(23)19(26)27-20)9-12(10)13-17(28)21(2,3)31-22(4,5)18(13)29/h7-9,13H,6H2,1-5H3
InChIKeyMGYTZWMCKRBDCD-UHFFFAOYSA-N
XLogP5.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123775739) is 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is MGYTZWMCKRBDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2NO4/c1-6-10-7-8-11(30-20-15(24)16(25)14(23)19(26)27-20)9-12(10)13-17(28)21(2,3)31-22(4,5)18(13)29/h7-9,13H,6H2,1-5H3.
What are the key properties of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 472.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123775739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).