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

C20H9ClF4N2O — CID 56834855

IUPAC2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(Cl)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C20H9ClF4N2O/c21-17-9-13(11-5-4-10(22)8-16(11)25)12-6-7-27(28)20(19(12)26-17)18-14(23)2-1-3-15(18)24/h1-9H
InChIKeyNOOPKWKNHLNQHG-UHFFFAOYSA-N
MW404.75 g/mol
LogP5.41
Rot. Bonds2

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

2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 56834855) has the molecular formula C20H9ClF4N2O and a molecular weight of 404.75 g/mol. Its IUPAC name is 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
PubChem CID56834855
Molecular FormulaC20H9ClF4N2O
Molecular Weight404.75 g/mol
Exact Mass404.03
IUPAC Name2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(Cl)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C20H9ClF4N2O/c21-17-9-13(11-5-4-10(22)8-16(11)25)12-6-7-27(28)20(19(12)26-17)18-14(23)2-1-3-15(18)24/h1-9H
InChIKeyNOOPKWKNHLNQHG-UHFFFAOYSA-N
XLogP5.41
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The IUPAC name of 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 56834855) is 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.
What is the SMILES notation for 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The canonical SMILES for 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(Cl)nc2c1-c1c(F)cccc1F.
What is the InChIKey of 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The InChIKey is NOOPKWKNHLNQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF4N2O/c21-17-9-13(11-5-4-10(22)8-16(11)25)12-6-7-27(28)20(19(12)26-17)18-14(23)2-1-3-15(18)24/h1-9H.
What are the key properties of 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 404.75 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 56834855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).