4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C22H21Cl2F2NO4 — CID 58061142

IUPAC4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1=C(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/h7-9,28H,6H2,1-5H3
InChIKeyOXMFEAJATZGQOS-UHFFFAOYSA-N
MW472.32 g/mol
LogP6.45
Rot. Bonds4

About 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061142) 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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061142
Molecular FormulaC22H21Cl2F2NO4
Molecular Weight472.32 g/mol
Exact Mass471.08
IUPAC Name4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1=C(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/h7-9,28H,6H2,1-5H3
InChIKeyOXMFEAJATZGQOS-UHFFFAOYSA-N
XLogP6.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.32
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061142) is 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nc(F)c(Cl)c(F)c2Cl)cc1C1=C(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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is OXMFEAJATZGQOS-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/h7-9,28H,6H2,1-5H3.
What are the key properties of 4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[(3,5-dichloro-4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 472.32 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).