4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide

C18H9Cl2F4N3O4 — CID 167320447

IUPAC4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C18H9Cl2F4N3O4/c19-12-6-11(17(28)26-9-3-4-25-27(29)8-9)16(7-13(12)20)30-10-1-2-15(14(21)5-10)31-18(22,23)24/h1-8H,(H,26,28)
InChIKeyDWRFDRNNWBBKCW-UHFFFAOYSA-N
MW478.19 g/mol
LogP5.10
Rot. Bonds5

About 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide

4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide (PubChem CID 167320447) has the molecular formula C18H9Cl2F4N3O4 and a molecular weight of 478.19 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide.

Molecular Properties

Compound Name4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
PubChem CID167320447
Molecular FormulaC18H9Cl2F4N3O4
Molecular Weight478.19 g/mol
Exact Mass476.99
IUPAC Name4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C18H9Cl2F4N3O4/c19-12-6-11(17(28)26-9-3-4-25-27(29)8-9)16(7-13(12)20)30-10-1-2-15(14(21)5-10)31-18(22,23)24/h1-8H,(H,26,28)
InChIKeyDWRFDRNNWBBKCW-UHFFFAOYSA-N
XLogP5.10
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.19
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The IUPAC name of 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide (CID 167320447) is 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide.
What is the SMILES notation for 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The canonical SMILES for 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide is O=C(Nc1ccn[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The InChIKey is DWRFDRNNWBBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F4N3O4/c19-12-6-11(17(28)26-9-3-4-25-27(29)8-9)16(7-13(12)20)30-10-1-2-15(14(21)5-10)31-18(22,23)24/h1-8H,(H,26,28).
What are the key properties of 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide has a molecular weight of 478.19 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide is sourced from PubChem (CID 167320447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).