2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane

C28H27F3O3 — CID 88998526

IUPAC2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
SMILESC=CCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H27F3O3/c1-3-4-5-14-32-25-13-12-23(26(30)27(25)31)20-8-6-19(7-9-20)22-11-10-21(15-24(22)29)28-33-16-18(2)17-34-28/h3,6-13,15,18,28H,1,4-5,14,16-17H2,2H3
InChIKeyARDHXVPMWBUYGC-UHFFFAOYSA-N
MW468.52 g/mol
LogP7.46
Rot. Bonds8

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

2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 88998526) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
PubChem CID88998526
Molecular FormulaC28H27F3O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
SMILESC=CCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H27F3O3/c1-3-4-5-14-32-25-13-12-23(26(30)27(25)31)20-8-6-19(7-9-20)22-11-10-21(15-24(22)29)28-33-16-18(2)17-34-28/h3,6-13,15,18,28H,1,4-5,14,16-17H2,2H3
InChIKeyARDHXVPMWBUYGC-UHFFFAOYSA-N
XLogP7.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-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

Related Compounds

5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772638
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67734515
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
CID 88998272
CID 88998272
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (CID 88998526) is 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is C=CCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(C)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane?
The InChIKey is ARDHXVPMWBUYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O3/c1-3-4-5-14-32-25-13-12-23(26(30)27(25)31)20-8-6-19(7-9-20)22-11-10-21(15-24(22)29)28-33-16-18(2)17-34-28/h3,6-13,15,18,28H,1,4-5,14,16-17H2,2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane?
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 468.52 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 88998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).