8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium

C40H22ClF5N4O2 — CID 87616358

About 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 87616358) has the molecular formula C40H22ClF5N4O2 and a molecular weight of 721.09 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

• Compound Name: 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
• PubChem CID: 87616358
• Molecular Formula: C40H22ClF5N4O2
• Molecular Weight: 721.09 g/mol
• Exact Mass: 720.14
• IUPAC Name: 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
• SMILES: [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1Cl.[O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1F
• InChI: InChI=1S/C20H11ClF2N2O.C20H11F3N2O/c21-17-4-2-1-3-16(17)20-19-15(8-10-25(20)26)13(7-9-24-19)14-6-5-12(22)11-18(14)23;21-12-5-6-14(18(23)11-12)13-7-9-24-19-15(13)8-10-25(26)20(19)16-3-1-2-4-17(16)22/h2*1-11H
• InChIKey: VNVNVSKZEOSBFN-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 79.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.09
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?

The IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 87616358) is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

What is the SMILES notation for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?

The canonical SMILES for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1Cl.[O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1F.

What is the InChIKey of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?

The InChIKey is VNVNVSKZEOSBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF2N2O.C20H11F3N2O/c21-17-4-2-1-3-16(17)20-19-15(8-10-25(20)26)13(7-9-24-19)14-6-5-12(22)11-18(14)23;21-12-5-6-14(18(23)11-12)13-7-9-24-19-15(13)8-10-25(26)20(19)16-3-1-2-4-17(16)22/h2*1-11H.

What are the key properties of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 721.09 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 87616358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).