2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane

C23H23F5O4 — CID 91603709

IUPAC2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(c3cc(F)c(COc4cc(F)c(F)c(F)c4)c(F)c3)OC2)OC1
InChIInChI=1S/C23H23F5O4/c1-12-8-31-23(32-9-12)13-2-3-21(30-10-13)14-4-17(24)16(18(25)5-14)11-29-15-6-19(26)22(28)20(27)7-15/h4-7,12-13,21,23H,2-3,8-11H2,1H3
InChIKeyRCRPXQVTOJXXCL-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.44
Rot. Bonds5

About 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane

2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane (PubChem CID 91603709) has the molecular formula C23H23F5O4 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane
PubChem CID91603709
Molecular FormulaC23H23F5O4
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(c3cc(F)c(COc4cc(F)c(F)c(F)c4)c(F)c3)OC2)OC1
InChIInChI=1S/C23H23F5O4/c1-12-8-31-23(32-9-12)13-2-3-21(30-10-13)14-4-17(24)16(18(25)5-14)11-29-15-6-19(26)22(28)20(27)7-15/h4-7,12-13,21,23H,2-3,8-11H2,1H3
InChIKeyRCRPXQVTOJXXCL-UHFFFAOYSA-N
XLogP5.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane (CID 91603709) is 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane is CC1COC(C2CCC(c3cc(F)c(COc4cc(F)c(F)c(F)c4)c(F)c3)OC2)OC1.
What is the InChIKey of 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane?
The InChIKey is RCRPXQVTOJXXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5O4/c1-12-8-31-23(32-9-12)13-2-3-21(30-10-13)14-4-17(24)16(18(25)5-14)11-29-15-6-19(26)22(28)20(27)7-15/h4-7,12-13,21,23H,2-3,8-11H2,1H3.
What are the key properties of 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane?
2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane has a molecular weight of 458.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 91603709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).