2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane

C27H25F3O3 — CID 67736785

IUPAC2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C27H25F3O3/c1-3-4-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-2)27(30)26(22)29/h3,6-14,20,25H,1,4-5,15-16H2,2H3
InChIKeyJLFILFJCLMAFQH-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.87
Rot. Bonds7

About 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane

2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane (PubChem CID 67736785) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
PubChem CID67736785
Molecular FormulaC27H25F3O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C27H25F3O3/c1-3-4-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-2)27(30)26(22)29/h3,6-14,20,25H,1,4-5,15-16H2,2H3
InChIKeyJLFILFJCLMAFQH-UHFFFAOYSA-N
XLogP6.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345185
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67737207
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
CID 88998320
CID 88998320
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
CID 67735765
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane (CID 67736785) is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane is C=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane?
The InChIKey is JLFILFJCLMAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-3-4-5-25-32-15-20(16-33-25)21-11-10-19(14-23(21)28)17-6-8-18(9-7-17)22-12-13-24(31-2)27(30)26(22)29/h3,6-14,20,25H,1,4-5,15-16H2,2H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane?
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane has a molecular weight of 454.49 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67736785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).