5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane

C35H43F3O2 — CID 67736353

IUPAC5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O2/c1-3-5-6-7-8-9-10-11-13-27-18-21-31(35(38)34(27)37)26-16-14-25(15-17-26)28-19-20-30(32(36)22-28)29-23-39-33(12-4-2)40-24-29/h14-22,29,33H,3-13,23-24H2,1-2H3
InChIKeyXTXJHWYISXAACB-UHFFFAOYSA-N
MW552.72 g/mol
LogP10.38
Rot. Bonds14

About 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane

5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67736353) has the molecular formula C35H43F3O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
PubChem CID67736353
Molecular FormulaC35H43F3O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O2/c1-3-5-6-7-8-9-10-11-13-27-18-21-31(35(38)34(27)37)26-16-14-25(15-17-26)28-19-20-30(32(36)22-28)29-23-39-33(12-4-2)40-24-29/h14-22,29,33H,3-13,23-24H2,1-2H3
InChIKeyXTXJHWYISXAACB-UHFFFAOYSA-N
XLogP10.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345127
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736639
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736655
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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345292
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67737162

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane (CID 67736353) is 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
The InChIKey is XTXJHWYISXAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O2/c1-3-5-6-7-8-9-10-11-13-27-18-21-31(35(38)34(27)37)26-16-14-25(15-17-26)28-19-20-30(32(36)22-28)29-23-39-33(12-4-2)40-24-29/h14-22,29,33H,3-13,23-24H2,1-2H3.
What are the key properties of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane?
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 552.72 g/mol, XLogP of 10.38, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67736353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).