2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium

C29H18F6N2O4 — CID 169249690

About 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium (PubChem CID 169249690) has the molecular formula C29H18F6N2O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium.

Molecular Properties

• Compound Name: 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium
• PubChem CID: 169249690
• Molecular Formula: C29H18F6N2O4
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.12
• IUPAC Name: 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium
• SMILES: COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(OCc3ccccc3)c3c[n+]([O-])ccc3n2)ccc(F)c1F
• InChI: InChI=1S/C29H18F6N2O4/c1-39-28-24(8-7-20(30)27(28)32)41-26-12-19(29(33,34)35)21(31)11-17(26)23-13-25(40-15-16-5-3-2-4-6-16)18-14-37(38)10-9-22(18)36-23/h2-14H,15H2,1H3
• InChIKey: GTYGCSOTQMVUQB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 67.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium?

The IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium (CID 169249690) is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium.

What is the SMILES notation for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium?

The canonical SMILES for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium is COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(OCc3ccccc3)c3c[n+]([O-])ccc3n2)ccc(F)c1F.

What is the InChIKey of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium?

The InChIKey is GTYGCSOTQMVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N2O4/c1-39-28-24(8-7-20(30)27(28)32)41-26-12-19(29(33,34)35)21(31)11-17(26)23-13-25(40-15-16-5-3-2-4-6-16)18-14-37(38)10-9-22(18)36-23/h2-14H,15H2,1H3.

What are the key properties of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium?

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium has a molecular weight of 572.46 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium is sourced from PubChem (CID 169249690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).