4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol

C26H21F7O4 — CID 90282603

IUPAC4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
SMILESCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H21F7O4/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(32,33)37-16-9-21(30)24(34)22(31)10-16/h4-10,13,25,34H,2-3,11-12H2,1H3
InChIKeyCDTOUDVIPUEPEZ-UHFFFAOYSA-N
MW530.44 g/mol
LogP7.34
Rot. Bonds7

About 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol

4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol (PubChem CID 90282603) has the molecular formula C26H21F7O4 and a molecular weight of 530.44 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
PubChem CID90282603
Molecular FormulaC26H21F7O4
Molecular Weight530.44 g/mol
Exact Mass530.13
IUPAC Name4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
SMILESCCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H21F7O4/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(32,33)37-16-9-21(30)24(34)22(31)10-16/h4-10,13,25,34H,2-3,11-12H2,1H3
InChIKeyCDTOUDVIPUEPEZ-UHFFFAOYSA-N
XLogP7.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
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]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
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-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
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-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 58077370
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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol?
The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol (CID 90282603) is 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol?
The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol is CCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(O)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol?
The InChIKey is CDTOUDVIPUEPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7O4/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(32,33)37-16-9-21(30)24(34)22(31)10-16/h4-10,13,25,34H,2-3,11-12H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol?
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol has a molecular weight of 530.44 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol is sourced from PubChem (CID 90282603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).