6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile

C29H21F4NO3 — CID 130218141

IUPAC6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCc1ccc(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(C#N)c(F)cc5c4)OC3)c(F)c2)cc1
InChIInChI=1S/C29H21F4NO3/c1-16-2-4-18(5-3-16)20-9-25(31)28(26(32)10-20)35-13-17-14-36-29(37-15-17)19-6-7-22-21(8-19)11-24(30)23(12-34)27(22)33/h2-11,17,29H,13-15H2,1H3
InChIKeyQOKGOHUKGSIEFF-UHFFFAOYSA-N
MW507.48 g/mol
LogP6.98
Rot. Bonds5

About 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile

6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile (PubChem CID 130218141) has the molecular formula C29H21F4NO3 and a molecular weight of 507.48 g/mol. Its IUPAC name is 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
PubChem CID130218141
Molecular FormulaC29H21F4NO3
Molecular Weight507.48 g/mol
Exact Mass507.15
IUPAC Name6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCc1ccc(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(C#N)c(F)cc5c4)OC3)c(F)c2)cc1
InChIInChI=1S/C29H21F4NO3/c1-16-2-4-18(5-3-16)20-9-25(31)28(26(32)10-20)35-13-17-14-36-29(37-15-17)19-6-7-22-21(8-19)11-24(30)23(12-34)27(22)33/h2-11,17,29H,13-15H2,1H3
InChIKeyQOKGOHUKGSIEFF-UHFFFAOYSA-N
XLogP6.98
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
CID 130218002
5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
CID 145009741
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
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-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 145009740
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
6-[4-(4-ethylphenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817536
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 134554690
2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
CID 122500656

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile (CID 130218141) is 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile is Cc1ccc(-c2cc(F)c(OCC3COC(c4ccc5c(F)c(C#N)c(F)cc5c4)OC3)c(F)c2)cc1.
What is the InChIKey of 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile?
The InChIKey is QOKGOHUKGSIEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4NO3/c1-16-2-4-18(5-3-16)20-9-25(31)28(26(32)10-20)35-13-17-14-36-29(37-15-17)19-6-7-22-21(8-19)11-24(30)23(12-34)27(22)33/h2-11,17,29H,13-15H2,1H3.
What are the key properties of 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile?
6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile has a molecular weight of 507.48 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-1,3-dioxan-2-yl]-1,3-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 130218141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).