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

C22H23Cl2NO4 — CID 58061248

IUPAC4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(Cl)cc(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23Cl2NO4/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
InChIKeyFGLWCUFGXIVLLU-UHFFFAOYSA-N
MW436.34 g/mol
LogP6.17
Rot. Bonds4

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

4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061248) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061248
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Name4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(Cl)cc(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23Cl2NO4/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
InChIKeyFGLWCUFGXIVLLU-UHFFFAOYSA-N
XLogP6.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 56.17
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-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061248) is 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cc(Cl)cc(Cl)n2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is FGLWCUFGXIVLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/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-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[(4,6-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 436.34 g/mol, XLogP of 6.17, 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-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).