2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane

C28H23F8NO3 — CID 144548694

IUPAC2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane
SMILESCC.CC1COC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(CC#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H17F8NO3.C2H6/c1-12-10-36-25(37-11-12)14-6-19(29)23(20(30)7-14)13-4-21(31)24(22(32)5-13)26(33,34)38-15-8-17(27)16(2-3-35)18(28)9-15;1-2/h4-9,12,25H,2,10-11H2,1H3;1-2H3
InChIKeyMDBVLVYCJYPRMD-UHFFFAOYSA-N
MW573.48 g/mol
LogP8.09
Rot. Bonds6

About 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane

2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane (PubChem CID 144548694) has the molecular formula C28H23F8NO3 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane
PubChem CID144548694
Molecular FormulaC28H23F8NO3
Molecular Weight573.48 g/mol
Exact Mass573.16
IUPAC Name2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane
SMILESCC.CC1COC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(CC#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H17F8NO3.C2H6/c1-12-10-36-25(37-11-12)14-6-19(29)23(20(30)7-14)13-4-21(31)24(22(32)5-13)26(33,34)38-15-8-17(27)16(2-3-35)18(28)9-15;1-2/h4-9,12,25H,2,10-11H2,1H3;1-2H3
InChIKeyMDBVLVYCJYPRMD-UHFFFAOYSA-N
XLogP8.09
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane with MolForge

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Related Compounds

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
2-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 144978948
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 138468147
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282497
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59329665
5-but-3-enyl-2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane
CID 122577248
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane?
The IUPAC name of 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane (CID 144548694) is 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane.
What is the SMILES notation for 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane?
The canonical SMILES for 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane is CC.CC1COC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(CC#N)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane?
The InChIKey is MDBVLVYCJYPRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F8NO3.C2H6/c1-12-10-36-25(37-11-12)14-6-19(29)23(20(30)7-14)13-4-21(31)24(22(32)5-13)26(33,34)38-15-8-17(27)16(2-3-35)18(28)9-15;1-2/h4-9,12,25H,2,10-11H2,1H3;1-2H3.
What are the key properties of 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane?
2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane has a molecular weight of 573.48 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2,6-difluoro-4-(5-methyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorophenyl]acetonitrile;ethane is sourced from PubChem (CID 144548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).