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

C23H19F3O2 — CID 58544281

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C23H19F3O2/c1-14-12-27-23(28-13-14)16-4-2-15(3-5-16)17-6-8-19(21(25)10-17)18-7-9-20(24)22(26)11-18/h2-11,14,23H,12-13H2,1H3
InChIKeyWTZCFXYNWWQQBH-UHFFFAOYSA-N
MW384.40 g/mol
LogP6.12
Rot. Bonds3

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

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane (PubChem CID 58544281) has the molecular formula C23H19F3O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane
PubChem CID58544281
Molecular FormulaC23H19F3O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C23H19F3O2/c1-14-12-27-23(28-13-14)16-4-2-15(3-5-16)17-6-8-19(21(25)10-17)18-7-9-20(24)22(26)11-18/h2-11,14,23H,12-13H2,1H3
InChIKeyWTZCFXYNWWQQBH-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane (CID 58544281) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane?
The InChIKey is WTZCFXYNWWQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O2/c1-14-12-27-23(28-13-14)16-4-2-15(3-5-16)17-6-8-19(21(25)10-17)18-7-9-20(24)22(26)11-18/h2-11,14,23H,12-13H2,1H3.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane has a molecular weight of 384.40 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 58544281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).