4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid

C21H10F4N2O3 — CID 25115010

IUPAC4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C21H10F4N2O3/c22-10-4-5-11(16(25)8-10)13-9-17(21(28)29)26-19-12(13)6-7-27(30)20(19)18-14(23)2-1-3-15(18)24/h1-9H,(H,28,29)
InChIKeyHNBZLRAOXYXRMA-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.46
Rot. Bonds3

About 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid

4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid (PubChem CID 25115010) has the molecular formula C21H10F4N2O3 and a molecular weight of 414.31 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid
PubChem CID25115010
Molecular FormulaC21H10F4N2O3
Molecular Weight414.31 g/mol
Exact Mass414.06
IUPAC Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C21H10F4N2O3/c22-10-4-5-11(16(25)8-10)13-9-17(21(28)29)26-19-12(13)6-7-27(30)20(19)18-14(23)2-1-3-15(18)24/h1-9H,(H,28,29)
InChIKeyHNBZLRAOXYXRMA-UHFFFAOYSA-N
XLogP4.46
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid (CID 25115010) is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid is O=C(O)c1cc(-c2ccc(F)cc2F)c2cc[n+]([O-])c(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid?
The InChIKey is HNBZLRAOXYXRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4N2O3/c22-10-4-5-11(16(25)8-10)13-9-17(21(28)29)26-19-12(13)6-7-27(30)20(19)18-14(23)2-1-3-15(18)24/h1-9H,(H,28,29).
What are the key properties of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid?
4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid has a molecular weight of 414.31 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid is sourced from PubChem (CID 25115010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).