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

C26H23F3O3 — CID 67734599

IUPAC2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C26H23F3O3/c1-3-4-16-14-31-26(32-15-16)19-9-10-20(22(27)13-19)17-5-7-18(8-6-17)21-11-12-23(30-2)25(29)24(21)28/h3-13,16,26H,14-15H2,1-2H3/b4-3+
InChIKeyRBTJSKLAQJBLAN-ONEGZZNKSA-N
MW440.46 g/mol
LogP6.68
Rot. Bonds5

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

2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67734599) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID67734599
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C26H23F3O3/c1-3-4-16-14-31-26(32-15-16)19-9-10-20(22(27)13-19)17-5-7-18(8-6-17)21-11-12-23(30-2)25(29)24(21)28/h3-13,16,26H,14-15H2,1-2H3/b4-3+
InChIKeyRBTJSKLAQJBLAN-ONEGZZNKSA-N
XLogP6.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.68
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-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 126764549
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
CID 67735765
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67734515
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734958
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 67734599) is 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is RBTJSKLAQJBLAN-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H23F3O3/c1-3-4-16-14-31-26(32-15-16)19-9-10-20(22(27)13-19)17-5-7-18(8-6-17)21-11-12-23(30-2)25(29)24(21)28/h3-13,16,26H,14-15H2,1-2H3/b4-3+.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 440.46 g/mol, XLogP of 6.68, 5 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-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67734599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).