2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane

C25H17F7O3 — CID 122577270

IUPAC2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
SMILESC=CC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)c(F)c2)OC1
InChIInChI=1S/C25H17F7O3/c1-2-13-11-33-24(34-12-13)16-9-18(26)22(19(27)10-16)25(31,32)35-17-5-3-14(4-6-17)15-7-20(28)23(30)21(29)8-15/h2-10,13,24H,1,11-12H2
InChIKeyIFADQQFVHYIMFR-UHFFFAOYSA-N
MW498.39 g/mol
LogP7.03
Rot. Bonds6

About 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane

2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane (PubChem CID 122577270) has the molecular formula C25H17F7O3 and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
PubChem CID122577270
Molecular FormulaC25H17F7O3
Molecular Weight498.39 g/mol
Exact Mass498.11
IUPAC Name2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
SMILESC=CC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)c(F)c2)OC1
InChIInChI=1S/C25H17F7O3/c1-2-13-11-33-24(34-12-13)16-9-18(26)22(19(27)10-16)25(31,32)35-17-5-3-14(4-6-17)15-7-20(28)23(30)21(29)8-15/h2-10,13,24H,1,11-12H2
InChIKeyIFADQQFVHYIMFR-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-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

Related Compounds

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 122577039
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
5-(4-but-3-enylcyclohexyl)-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330021
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
5-butoxy-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane
CID 59330129
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethenylspiro[3.3]heptan-2-yl)-1,3-dioxane;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(6-ethylspiro[3.3]heptan-2-yl)-1,3-dioxane
CID 160901668
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59328172
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane (CID 122577270) is 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane is C=CC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane?
The InChIKey is IFADQQFVHYIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7O3/c1-2-13-11-33-24(34-12-13)16-9-18(26)22(19(27)10-16)25(31,32)35-17-5-3-14(4-6-17)15-7-20(28)23(30)21(29)8-15/h2-10,13,24H,1,11-12H2.
What are the key properties of 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane?
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane has a molecular weight of 498.39 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane is sourced from PubChem (CID 122577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).