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

C20H10Cl3FN2O — CID 24896769

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C20H10Cl3FN2O/c21-15-2-1-3-16(22)18(15)20-19-14(7-9-26(20)27)12(6-8-25-19)13-5-4-11(24)10-17(13)23/h1-10H
InChIKeyAUZOBOALIFKXNA-UHFFFAOYSA-N
MW419.67 g/mol
LogP6.30
Rot. Bonds2

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

4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 24896769) has the molecular formula C20H10Cl3FN2O and a molecular weight of 419.67 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
PubChem CID24896769
Molecular FormulaC20H10Cl3FN2O
Molecular Weight419.67 g/mol
Exact Mass417.98
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C20H10Cl3FN2O/c21-15-2-1-3-16(22)18(15)20-19-14(7-9-26(20)27)12(6-8-25-19)13-5-4-11(24)10-17(13)23/h1-10H
InChIKeyAUZOBOALIFKXNA-UHFFFAOYSA-N
XLogP6.30
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 24896769) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The InChIKey is AUZOBOALIFKXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3FN2O/c21-15-2-1-3-16(22)18(15)20-19-14(7-9-26(20)27)12(6-8-25-19)13-5-4-11(24)10-17(13)23/h1-10H.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 419.67 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).