2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane

C24H20F4O3 — CID 122500765

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C24H20F4O3/c1-29-11-14-12-30-24(31-13-14)17-3-6-19(22(27)10-17)15-2-5-18(21(26)8-15)16-4-7-20(25)23(28)9-16/h2-10,14,24H,11-13H2,1H3
InChIKeyGFHMXJXOUMBQCY-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.89
Rot. Bonds5

About 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane (PubChem CID 122500765) has the molecular formula C24H20F4O3 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
PubChem CID122500765
Molecular FormulaC24H20F4O3
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
SMILESCOCC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C24H20F4O3/c1-29-11-14-12-30-24(31-13-14)17-3-6-19(22(27)10-17)15-2-5-18(21(26)8-15)16-4-7-20(25)23(28)9-16/h2-10,14,24H,11-13H2,1H3
InChIKeyGFHMXJXOUMBQCY-UHFFFAOYSA-N
XLogP5.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
CID 122500831
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 138459014
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
CID 122500751
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane (CID 122500765) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane is COCC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?
The InChIKey is GFHMXJXOUMBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O3/c1-29-11-14-12-30-24(31-13-14)17-3-6-19(22(27)10-17)15-2-5-18(21(26)8-15)16-4-7-20(25)23(28)9-16/h2-10,14,24H,11-13H2,1H3.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane has a molecular weight of 432.41 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 122500765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).