4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane

C25H18ClF7O4 — CID 118894581

About 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane

4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 118894581) has the molecular formula C25H18ClF7O4 and a molecular weight of 550.85 g/mol. Its IUPAC name is 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 118894581
• Molecular Formula: C25H18ClF7O4
• Molecular Weight: 550.85 g/mol
• Exact Mass: 550.08
• IUPAC Name: 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCCc1cc2ccc(C34COC(C(F)(F)Oc5cc(F)c(F)c(F)c5)(OC3)OC4)c(Cl)c2c(F)c1F
• InChI: InChI=1S/C25H18ClF7O4/c1-2-3-13-6-12-4-5-15(19(26)18(12)22(31)20(13)29)23-9-34-25(35-10-23,36-11-23)24(32,33)37-14-7-16(27)21(30)17(28)8-14/h4-8H,2-3,9-11H2,1H3
• InChIKey: CWOBAPUTXILMFA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.85
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 118894581) is 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane is CCCc1cc2ccc(C34COC(C(F)(F)Oc5cc(F)c(F)c(F)c5)(OC3)OC4)c(Cl)c2c(F)c1F.

What is the InChIKey of 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is CWOBAPUTXILMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF7O4/c1-2-3-13-6-12-4-5-15(19(26)18(12)22(31)20(13)29)23-9-34-25(35-10-23,36-11-23)24(32,33)37-14-7-16(27)21(30)17(28)8-14/h4-8H,2-3,9-11H2,1H3.

What are the key properties of 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane?

4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 550.85 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-chloro-7,8-difluoro-6-propylnaphthalen-2-yl)-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118894581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).