[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate

C24H21Cl2F2NO7 — CID 89266640

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate (PubChem CID 89266640) has the molecular formula C24H21Cl2F2NO7 and a molecular weight of 544.33 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate
• PubChem CID: 89266640
• Molecular Formula: C24H21Cl2F2NO7
• Molecular Weight: 544.33 g/mol
• Exact Mass: 543.07
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate
• SMILES: CC(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(O)c1.CC(=O)Oc1ccccc1
• InChI: InChI=1S/C16H13Cl2F2NO5.C8H8O2/c1-8(22)25-15(5-10-11(17)6-21(24)7-12(10)18)9-2-3-14(13(23)4-9)26-16(19)20;1-7(9)10-8-5-3-2-4-6-8/h2-4,6-7,15-16,23H,5H2,1H3;2-6H,1H3
• InChIKey: PPUIILCTWCDWGH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.33
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate?

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate (CID 89266640) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate.

What is the SMILES notation for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate?

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate is CC(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(O)c1.CC(=O)Oc1ccccc1.

What is the InChIKey of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate?

The InChIKey is PPUIILCTWCDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO5.C8H8O2/c1-8(22)25-15(5-10-11(17)6-21(24)7-12(10)18)9-2-3-14(13(23)4-9)26-16(19)20;1-7(9)10-8-5-3-2-4-6-8/h2-4,6-7,15-16,23H,5H2,1H3;2-6H,1H3.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate has a molecular weight of 544.33 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] acetate;phenyl acetate is sourced from PubChem (CID 89266640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).