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

C35H43F3O2 — CID 67734831

IUPAC2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O2/c1-3-5-7-8-9-11-13-28-18-20-30(34(38)33(28)37)27-16-14-26(15-17-27)29-19-21-31(32(36)22-29)35-39-23-25(24-40-35)12-10-6-4-2/h14-22,25,35H,3-13,23-24H2,1-2H3
InChIKeyNZAXREJKFSCYIQ-UHFFFAOYSA-N
MW552.72 g/mol
LogP10.58
Rot. Bonds14

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

2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 67734831) has the molecular formula C35H43F3O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID67734831
Molecular FormulaC35H43F3O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O2/c1-3-5-7-8-9-11-13-28-18-20-30(34(38)33(28)37)27-16-14-26(15-17-27)29-19-21-31(32(36)22-29)35-39-23-25(24-40-35)12-10-6-4-2/h14-22,25,35H,3-13,23-24H2,1-2H3
InChIKeyNZAXREJKFSCYIQ-UHFFFAOYSA-N
XLogP10.58
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 ≤ 510.58
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

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734944
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
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-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
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-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane (CID 67734831) is 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCCCC)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is NZAXREJKFSCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O2/c1-3-5-7-8-9-11-13-28-18-20-30(34(38)33(28)37)27-16-14-26(15-17-27)29-19-21-31(32(36)22-29)35-39-23-25(24-40-35)12-10-6-4-2/h14-22,25,35H,3-13,23-24H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 552.72 g/mol, XLogP of 10.58, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 67734831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).