2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C22H24F2O2 — CID 70950737

IUPAC2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(-c3ccc(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H24F2O2/c1-3-4-5-6-16-13-25-22(26-14-16)18-9-10-19(21(24)12-18)17-8-7-15(2)20(23)11-17/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyLYXHQASVOQCUAD-ONEGZZNKSA-N
MW358.43 g/mol
LogP5.96
Rot. Bonds5

About 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 70950737) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID70950737
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(-c3ccc(C)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H24F2O2/c1-3-4-5-6-16-13-25-22(26-14-16)18-9-10-19(21(24)12-18)17-8-7-15(2)20(23)11-17/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyLYXHQASVOQCUAD-ONEGZZNKSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344046
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
2-[4-[4-[2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]ethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 123933540
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
CID 70950773
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950758
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
CID 67734760
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 143772839
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 70950737) is 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(C)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is LYXHQASVOQCUAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-3-4-5-6-16-13-25-22(26-14-16)18-9-10-19(21(24)12-18)17-8-7-15(2)20(23)11-17/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3/b4-3+.
What are the key properties of 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 358.43 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 70950737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).