2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane

C21H23F3O5 — CID 164856629

IUPAC2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane
SMILESCOc1cc(OCC2COCCO2)cc(-c2ccc(OCC(F)(F)F)cc2)c1C
InChIInChI=1S/C21H23F3O5/c1-14-19(15-3-5-16(6-4-15)29-13-21(22,23)24)9-17(10-20(14)25-2)28-12-18-11-26-7-8-27-18/h3-6,9-10,18H,7-8,11-13H2,1-2H3
InChIKeyFZBWOONPJFQDFB-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.41
Rot. Bonds7

About 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane

2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane (PubChem CID 164856629) has the molecular formula C21H23F3O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane
PubChem CID164856629
Molecular FormulaC21H23F3O5
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane
SMILESCOc1cc(OCC2COCCO2)cc(-c2ccc(OCC(F)(F)F)cc2)c1C
InChIInChI=1S/C21H23F3O5/c1-14-19(15-3-5-16(6-4-15)29-13-21(22,23)24)9-17(10-20(14)25-2)28-12-18-11-26-7-8-27-18/h3-6,9-10,18H,7-8,11-13H2,1-2H3
InChIKeyFZBWOONPJFQDFB-UHFFFAOYSA-N
XLogP4.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane with MolForge

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Related Compounds

2-(1,4-dioxan-2-ylmethoxy)-4,5-dimethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 164856080
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane
CID 164856575
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487006
(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine
CID 164856476
2-chloro-4-(1,4-dioxan-2-ylmethoxy)-6-methoxypyridine
CID 164856462
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713
5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin
CID 136913274
3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole
CID 175643181
1-[[2-bromo-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)pyrimidin-2-one
CID 164856201
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane?
The IUPAC name of 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane (CID 164856629) is 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane.
What is the SMILES notation for 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane?
The canonical SMILES for 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane is COc1cc(OCC2COCCO2)cc(-c2ccc(OCC(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane?
The InChIKey is FZBWOONPJFQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O5/c1-14-19(15-3-5-16(6-4-15)29-13-21(22,23)24)9-17(10-20(14)25-2)28-12-18-11-26-7-8-27-18/h3-6,9-10,18H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane?
2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane has a molecular weight of 412.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane is sourced from PubChem (CID 164856629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).