2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C22H24F4O3 — CID 134222335

IUPAC2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(OCF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H24F4O3/c1-2-3-4-5-14-11-27-22(28-12-14)15-6-7-17(18(24)8-15)16-9-19(25)21(29-13-23)20(26)10-16/h6-10,14,22H,2-5,11-13H2,1H3
InChIKeyALPGPXCYNMVZNP-UHFFFAOYSA-N
MW412.42 g/mol
LogP6.32
Rot. Bonds8

About 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 134222335) has the molecular formula C22H24F4O3 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID134222335
Molecular FormulaC22H24F4O3
Molecular Weight412.42 g/mol
Exact Mass412.17
IUPAC Name2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(OCF)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H24F4O3/c1-2-3-4-5-14-11-27-22(28-12-14)15-6-7-17(18(24)8-15)16-9-19(25)21(29-13-23)20(26)10-16/h6-10,14,22H,2-5,11-13H2,1H3
InChIKeyALPGPXCYNMVZNP-UHFFFAOYSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328937
5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 59247063
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
2-[4-[[4-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 134222335) is 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(OCF)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is ALPGPXCYNMVZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4O3/c1-2-3-4-5-14-11-27-22(28-12-14)15-6-7-17(18(24)8-15)16-9-19(25)21(29-13-23)20(26)10-16/h6-10,14,22H,2-5,11-13H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 412.42 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 134222335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).