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

C22H23F2NO4 — CID 58061403

IUPAC4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(F)cc(F)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23F2NO4/c1-6-12-7-8-14(28-17-10-13(23)9-16(24)25-17)11-15(12)18-19(26)21(2,3)29-22(4,5)20(18)27/h7-11,26H,6H2,1-5H3
InChIKeyUTBAQXHGSSKSRF-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.14
Rot. Bonds4

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

4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061403) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061403
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(F)cc(F)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23F2NO4/c1-6-12-7-8-14(28-17-10-13(23)9-16(24)25-17)11-15(12)18-19(26)21(2,3)29-22(4,5)20(18)27/h7-11,26H,6H2,1-5H3
InChIKeyUTBAQXHGSSKSRF-UHFFFAOYSA-N
XLogP5.14
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.14
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-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061403) is 4-[5-[(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-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cc(F)cc(F)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is UTBAQXHGSSKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-6-12-7-8-14(28-17-10-13(23)9-16(24)25-17)11-15(12)18-19(26)21(2,3)29-22(4,5)20(18)27/h7-11,26H,6H2,1-5H3.
What are the key properties of 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 403.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,6-difluoro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).