5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane

C27H25F3O3 — CID 143772638

IUPAC5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane
SMILESC=CCCOc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C27H25F3O3/c1-3-4-13-31-25-12-11-23(26(29)27(25)30)19-7-5-18(6-8-19)22-10-9-20(14-24(22)28)21-15-32-17(2)33-16-21/h3,5-12,14,17,21H,1,4,13,15-16H2,2H3
InChIKeyTXUVZXQSAYMBRU-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.87
Rot. Bonds7

About 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane

5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane (PubChem CID 143772638) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane
PubChem CID143772638
Molecular FormulaC27H25F3O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane
SMILESC=CCCOc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C27H25F3O3/c1-3-4-13-31-25-12-11-23(26(29)27(25)30)19-7-5-18(6-8-19)22-10-9-20(14-24(22)28)21-15-32-17(2)33-16-21/h3,5-12,14,17,21H,1,4,13,15-16H2,2H3
InChIKeyTXUVZXQSAYMBRU-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
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]-4-butoxy-2,3-difluorobenzene
CID 67730090
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 88998468
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane (CID 143772638) is 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane is C=CCCOc1ccc(-c2ccc(-c3ccc(C4COC(C)OC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane?
The InChIKey is TXUVZXQSAYMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-3-4-13-31-25-12-11-23(26(29)27(25)30)19-7-5-18(6-8-19)22-10-9-20(14-24(22)28)21-15-32-17(2)33-16-21/h3,5-12,14,17,21H,1,4,13,15-16H2,2H3.
What are the key properties of 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane?
5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-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 5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 143772638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).