2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane

C31H35F3O2 — CID 118594242

IUPAC2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCCc1ccc(-c2ccc(-c3ccc(CCC4OCC(F)(CCC)CO4)c(F)c3F)cc2)cc1
InChIInChI=1S/C31H35F3O2/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)27-17-15-26(29(32)30(27)33)16-18-28-35-20-31(34,19-4-2)21-36-28/h7-15,17,28H,3-6,16,18-21H2,1-2H3
InChIKeyWHZAOXPLVYIHQU-UHFFFAOYSA-N
MW496.61 g/mol
LogP8.46
Rot. Bonds10

About 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane

2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594242) has the molecular formula C31H35F3O2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594242
Molecular FormulaC31H35F3O2
Molecular Weight496.61 g/mol
Exact Mass496.26
IUPAC Name2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCCc1ccc(-c2ccc(-c3ccc(CCC4OCC(F)(CCC)CO4)c(F)c3F)cc2)cc1
InChIInChI=1S/C31H35F3O2/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)27-17-15-26(29(32)30(27)33)16-18-28-35-20-31(34,19-4-2)21-36-28/h7-15,17,28H,3-6,16,18-21H2,1-2H3
InChIKeyWHZAOXPLVYIHQU-UHFFFAOYSA-N
XLogP8.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(4-ethylphenyl)phenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593992
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67737162
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
1-(4-ethylphenyl)-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 67895695
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345292
5-[2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-2-ethenyloxane
CID 58535403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594242) is 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane is CCCCc1ccc(-c2ccc(-c3ccc(CCC4OCC(F)(CCC)CO4)c(F)c3F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is WHZAOXPLVYIHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O2/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)27-17-15-26(29(32)30(27)33)16-18-28-35-20-31(34,19-4-2)21-36-28/h7-15,17,28H,3-6,16,18-21H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 496.61 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).