2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane

C33H30F8O4 — CID 122577097

About 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane

2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane (PubChem CID 122577097) has the molecular formula C33H30F8O4 and a molecular weight of 642.58 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane
• PubChem CID: 122577097
• Molecular Formula: C33H30F8O4
• Molecular Weight: 642.58 g/mol
• Exact Mass: 642.20
• IUPAC Name: 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane
• SMILES: C/C=C/CC/C=C/CCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C33H30F8O4/c1-2-3-4-5-6-7-8-9-21-19-42-31(43-20-21)22-10-13-24(14-11-22)32(37,38)44-25-17-27(35)30(28(36)18-25)23-12-15-29(26(34)16-23)45-33(39,40)41/h2-3,6-7,10-18,21,31H,4-5,8-9,19-20H2,1H3/b3-2+,7-6+
• InChIKey: BIOWERYOCGDVIK-BLWKUPHCSA-N
• XLogP: 10.15
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane?

The IUPAC name of 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane (CID 122577097) is 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane.

What is the SMILES notation for 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane?

The canonical SMILES for 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane is C/C=C/CC/C=C/CCC1COC(c2ccc(C(F)(F)Oc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane?

The InChIKey is BIOWERYOCGDVIK-BLWKUPHCSA-N. The full InChI is InChI=1S/C33H30F8O4/c1-2-3-4-5-6-7-8-9-21-19-42-31(43-20-21)22-10-13-24(14-11-22)32(37,38)44-25-17-27(35)30(28(36)18-25)23-12-15-29(26(34)16-23)45-33(39,40)41/h2-3,6-7,10-18,21,31H,4-5,8-9,19-20H2,1H3/b3-2+,7-6+.

What are the key properties of 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane?

2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane has a molecular weight of 642.58 g/mol, XLogP of 10.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(3E,7E)-nona-3,7-dienyl]-1,3-dioxane is sourced from PubChem (CID 122577097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).