5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane

C29H19F9O4 — CID 130218208

IUPAC5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane
SMILESCc1cc(F)c(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(OC(F)(F)F)c(F)cc5c4)OC3)c(F)c2)c(F)c1
InChIInChI=1S/C29H19F9O4/c1-13-4-19(30)24(20(31)5-13)17-8-21(32)26(22(33)9-17)39-10-14-11-40-28(41-12-14)15-2-3-18-16(6-15)7-23(34)27(25(18)35)42-29(36,37)38/h2-9,14,28H,10-12H2,1H3
InChIKeyOIAXLDVZJALYTN-UHFFFAOYSA-N
MW602.45 g/mol
LogP8.29
Rot. Bonds6

About 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane

5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane (PubChem CID 130218208) has the molecular formula C29H19F9O4 and a molecular weight of 602.45 g/mol. Its IUPAC name is 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane
PubChem CID130218208
Molecular FormulaC29H19F9O4
Molecular Weight602.45 g/mol
Exact Mass602.11
IUPAC Name5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane
SMILESCc1cc(F)c(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(OC(F)(F)F)c(F)cc5c4)OC3)c(F)c2)c(F)c1
InChIInChI=1S/C29H19F9O4/c1-13-4-19(30)24(20(31)5-13)17-8-21(32)26(22(33)9-17)39-10-14-11-40-28(41-12-14)15-2-3-18-16(6-15)7-23(34)27(25(18)35)42-29(36,37)38/h2-9,14,28H,10-12H2,1H3
InChIKeyOIAXLDVZJALYTN-UHFFFAOYSA-N
XLogP8.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane with MolForge

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Related Compounds

5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
CID 130218002
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 145009740
6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 130218141
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085
5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
CID 145009741
5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 134554690
2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 138459014
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane;2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-[(4-ethyl-2,6-difluorophenoxy)methyl]-1,3-dioxane
CID 159185099
2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane
CID 138468667
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 22383597

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane?
The IUPAC name of 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane (CID 130218208) is 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane.
What is the SMILES notation for 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane?
The canonical SMILES for 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane is Cc1cc(F)c(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(OC(F)(F)F)c(F)cc5c4)OC3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane?
The InChIKey is OIAXLDVZJALYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F9O4/c1-13-4-19(30)24(20(31)5-13)17-8-21(32)26(22(33)9-17)39-10-14-11-40-28(41-12-14)15-2-3-18-16(6-15)7-23(34)27(25(18)35)42-29(36,37)38/h2-9,14,28H,10-12H2,1H3.
What are the key properties of 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane?
5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane has a molecular weight of 602.45 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenoxy]methyl]-2-[5,7-difluoro-6-(trifluoromethoxy)naphthalen-2-yl]-1,3-dioxane is sourced from PubChem (CID 130218208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).