(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate

C27H21F5O5 — CID 88990811

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate (PubChem CID 88990811) has the molecular formula C27H21F5O5 and a molecular weight of 520.45 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate.

Molecular Properties

• Compound Name: (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
• PubChem CID: 88990811
• Molecular Formula: C27H21F5O5
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.13
• IUPAC Name: (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
• SMILES: CCCC12COC(c3ccc(-c4cc(F)c(C(=O)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2
• InChI: InChI=1S/C27H21F5O5/c1-2-7-26-12-34-27(35-13-26,36-14-26)17-5-3-15(4-6-17)16-8-19(28)23(20(29)9-16)25(33)37-18-10-21(30)24(32)22(31)11-18/h3-6,8-11H,2,7,12-14H2,1H3
• InChIKey: RTQFPEDOQMRVDD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate?

The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate (CID 88990811) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate.

What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate?

The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate is CCCC12COC(c3ccc(-c4cc(F)c(C(=O)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)(OC1)OC2.

What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate?

The InChIKey is RTQFPEDOQMRVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5O5/c1-2-7-26-12-34-27(35-13-26,36-14-26)17-5-3-15(4-6-17)16-8-19(28)23(20(29)9-16)25(33)37-18-10-21(30)24(32)22(31)11-18/h3-6,8-11H,2,7,12-14H2,1H3.

What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate?

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate has a molecular weight of 520.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate is sourced from PubChem (CID 88990811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).