2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane

C28H24F8O4 — CID 122500637

IUPAC2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
SMILESCOCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C28H24F8O4/c1-37-10-2-3-16-14-38-26(39-15-16)17-4-6-19(7-5-17)28(35,36)40-20-8-9-21(22(29)13-20)18-11-23(30)25(24(31)12-18)27(32,33)34/h4-9,11-13,16,26H,2-3,10,14-15H2,1H3
InChIKeyKGYRTGJALASPNH-UHFFFAOYSA-N
MW576.48 g/mol
LogP8.01
Rot. Bonds9

About 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane

2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane (PubChem CID 122500637) has the molecular formula C28H24F8O4 and a molecular weight of 576.48 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
PubChem CID122500637
Molecular FormulaC28H24F8O4
Molecular Weight576.48 g/mol
Exact Mass576.15
IUPAC Name2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane
SMILESCOCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C28H24F8O4/c1-37-10-2-3-16-14-38-26(39-15-16)17-4-6-19(7-5-17)28(35,36)40-20-8-9-21(22(29)13-20)18-11-23(30)25(24(31)12-18)27(32,33)34/h4-9,11-13,16,26H,2-3,10,14-15H2,1H3
InChIKeyKGYRTGJALASPNH-UHFFFAOYSA-N
XLogP8.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59329518
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
CID 59328997
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
CID 59329824
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
CID 58383523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane (CID 122500637) is 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane is COCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane?
The InChIKey is KGYRTGJALASPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O4/c1-37-10-2-3-16-14-38-26(39-15-16)17-4-6-19(7-5-17)28(35,36)40-20-8-9-21(22(29)13-20)18-11-23(30)25(24(31)12-18)27(32,33)34/h4-9,11-13,16,26H,2-3,10,14-15H2,1H3.
What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane?
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane has a molecular weight of 576.48 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-(3-methoxypropyl)-1,3-dioxane is sourced from PubChem (CID 122500637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).