5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene

C26H18F10O3 — CID 123269571

About 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene

5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene (PubChem CID 123269571) has the molecular formula C26H18F10O3 and a molecular weight of 568.41 g/mol. Its IUPAC name is 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene.

Molecular Properties

• Compound Name: 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene
• PubChem CID: 123269571
• Molecular Formula: C26H18F10O3
• Molecular Weight: 568.41 g/mol
• Exact Mass: 568.11
• IUPAC Name: 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene
• SMILES: CCCc1ccc(C(F)(F)Oc2ccc(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C26H18F10O3/c1-2-3-15-4-6-16(7-5-15)25(33,34)38-17-8-9-19(20(27)12-17)26(35,36)39-18-13-21(28)23(22(29)14-18)37-11-10-24(30,31)32/h4-14H,2-3H2,1H3
• InChIKey: CXDQECDGVWCICN-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene?

The IUPAC name of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene (CID 123269571) is 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene.

What is the SMILES notation for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene?

The canonical SMILES for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene is CCCc1ccc(C(F)(F)Oc2ccc(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene?

The InChIKey is CXDQECDGVWCICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F10O3/c1-2-3-15-4-6-16(7-5-15)25(33,34)38-17-8-9-19(20(27)12-17)26(35,36)39-18-13-21(28)23(22(29)14-18)37-11-10-24(30,31)32/h4-14H,2-3H2,1H3.

What are the key properties of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene?

5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene has a molecular weight of 568.41 g/mol, XLogP of 8.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene is sourced from PubChem (CID 123269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).