2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde

C27H22F8O4 — CID 159227680

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde (PubChem CID 159227680) has the molecular formula C27H22F8O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
• PubChem CID: 159227680
• Molecular Formula: C27H22F8O4
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
• SMILES: C=O.CCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C26H20F8O3.CH2O/c1-2-3-13-11-35-25(36-12-13)14-4-5-17(18(27)6-14)15-7-19(28)23(20(29)8-15)26(33,34)37-16-9-21(30)24(32)22(31)10-16;1-2/h4-10,13,25H,2-3,11-12H2,1H3;1H2
• InChIKey: KSMOYSUWFAMQRA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	7.59
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 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde?

The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde (CID 159227680) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde.

What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde?

The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde is C=O.CCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde?

The InChIKey is KSMOYSUWFAMQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8O3.CH2O/c1-2-3-13-11-35-25(36-12-13)14-4-5-17(18(27)6-14)15-7-19(28)23(20(29)8-15)26(33,34)37-16-9-21(30)24(32)22(31)10-16;1-2/h4-10,13,25H,2-3,11-12H2,1H3;1H2.

What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde?

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde has a molecular weight of 562.45 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde is sourced from PubChem (CID 159227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).