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

C28H27F3O3 — CID 77345185

IUPAC5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
SMILESCC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C28H27F3O3/c1-3-4-5-6-26-33-16-21(17-34-26)22-12-11-20(15-24(22)29)18-7-9-19(10-8-18)23-13-14-25(32-2)28(31)27(23)30/h3-4,7-15,21,26H,5-6,16-17H2,1-2H3
InChIKeyVAAUROXDDWSYHU-UHFFFAOYSA-N
MW468.52 g/mol
LogP7.26
Rot. Bonds7

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

5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane (PubChem CID 77345185) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
PubChem CID77345185
Molecular FormulaC28H27F3O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
SMILESCC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C28H27F3O3/c1-3-4-5-6-26-33-16-21(17-34-26)22-12-11-20(15-24(22)29)18-7-9-19(10-8-18)23-13-14-25(32-2)28(31)27(23)30/h3-4,7-15,21,26H,5-6,16-17H2,1-2H3
InChIKeyVAAUROXDDWSYHU-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 57.26
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

2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-1,3-dioxane
CID 67736785
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345297
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 70867004
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane (CID 77345185) is 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane is CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane?
The InChIKey is VAAUROXDDWSYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O3/c1-3-4-5-6-26-33-16-21(17-34-26)22-12-11-20(15-24(22)29)18-7-9-19(10-8-18)23-13-14-25(32-2)28(31)27(23)30/h3-4,7-15,21,26H,5-6,16-17H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane?
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane has a molecular weight of 468.52 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyl-1,3-dioxane is sourced from PubChem (CID 77345185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).