2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane

C34H41F3O3 — CID 67734807

IUPAC2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C34H41F3O3/c1-3-5-7-8-10-20-38-31-19-18-28(32(36)33(31)37)26-14-12-25(13-15-26)27-16-17-29(30(35)21-27)34-39-22-24(23-40-34)11-9-6-4-2/h12-19,21,24,34H,3-11,20,22-23H2,1-2H3
InChIKeyZUUNMPSSUDLIGJ-UHFFFAOYSA-N
MW554.69 g/mol
LogP10.03
Rot. Bonds14

About 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 67734807) has the molecular formula C34H41F3O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID67734807
Molecular FormulaC34H41F3O3
Molecular Weight554.69 g/mol
Exact Mass554.30
IUPAC Name2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C34H41F3O3/c1-3-5-7-8-10-20-38-31-19-18-28(32(36)33(31)37)26-14-12-25(13-15-26)27-16-17-29(30(35)21-27)34-39-22-24(23-40-34)11-9-6-4-2/h12-19,21,24,34H,3-11,20,22-23H2,1-2H3
InChIKeyZUUNMPSSUDLIGJ-UHFFFAOYSA-N
XLogP10.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035109
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110
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
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane (CID 67734807) is 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is ZUUNMPSSUDLIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3O3/c1-3-5-7-8-10-20-38-31-19-18-28(32(36)33(31)37)26-14-12-25(13-15-26)27-16-17-29(30(35)21-27)34-39-22-24(23-40-34)11-9-6-4-2/h12-19,21,24,34H,3-11,20,22-23H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 554.69 g/mol, XLogP of 10.03, 14 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-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 67734807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).