2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane

C26H33F3O2 — CID 160755905

IUPAC2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(CCc2ccc(-c3cc(F)c(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H33F3O2/c1-3-4-5-6-7-8-20-16-30-26(31-17-20)12-10-19-9-11-22(25(29)13-19)21-14-23(27)18(2)24(28)15-21/h9,11,13-15,20,26H,3-8,10,12,16-17H2,1-2H3
InChIKeyXSQZMJBRYKGVRX-UHFFFAOYSA-N
MW434.54 g/mol
LogP7.36
Rot. Bonds10

About 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane

2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane (PubChem CID 160755905) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
PubChem CID160755905
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(CCc2ccc(-c3cc(F)c(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H33F3O2/c1-3-4-5-6-7-8-20-16-30-26(31-17-20)12-10-19-9-11-22(25(29)13-19)21-14-23(27)18(2)24(28)15-21/h9,11,13-15,20,26H,3-8,10,12,16-17H2,1-2H3
InChIKeyXSQZMJBRYKGVRX-UHFFFAOYSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
CID 139859402
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane (CID 160755905) is 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(CCc2ccc(-c3cc(F)c(C)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane?
The InChIKey is XSQZMJBRYKGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-3-4-5-6-7-8-20-16-30-26(31-17-20)12-10-19-9-11-22(25(29)13-19)21-14-23(27)18(2)24(28)15-21/h9,11,13-15,20,26H,3-8,10,12,16-17H2,1-2H3.
What are the key properties of 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane?
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane has a molecular weight of 434.54 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 160755905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).