2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane

C30H42F2O3 — CID 86053402

IUPAC2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane
SMILESCCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCCC)cc3)CO2)c(F)c1F
InChIInChI=1S/C30H42F2O3/c1-3-5-7-9-10-12-20-33-27-19-18-26(28(31)29(27)32)30-34-21-25(22-35-30)24-16-14-23(15-17-24)13-11-8-6-4-2/h14-19,25,30H,3-13,20-22H2,1-2H3
InChIKeyHFIZEXRACDNZMI-UHFFFAOYSA-N
MW488.66 g/mol
LogP8.66
Rot. Bonds15

About 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane

2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane (PubChem CID 86053402) has the molecular formula C30H42F2O3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane
PubChem CID86053402
Molecular FormulaC30H42F2O3
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane
SMILESCCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCCC)cc3)CO2)c(F)c1F
InChIInChI=1S/C30H42F2O3/c1-3-5-7-9-10-12-20-33-27-19-18-26(28(31)29(27)32)30-34-21-25(22-35-30)24-16-14-23(15-17-24)13-11-8-6-4-2/h14-19,25,30H,3-13,20-22H2,1-2H3
InChIKeyHFIZEXRACDNZMI-UHFFFAOYSA-N
XLogP8.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 58.66
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-(2,3-difluoro-4-nonoxyphenyl)-5-(2-fluoro-4-pentylphenyl)-1,3-dioxane
CID 101239407
2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
CID 141058479
2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
CID 141058450
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417292

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane?
The IUPAC name of 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane (CID 86053402) is 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane is CCCCCCCCOc1ccc(C2OCC(c3ccc(CCCCCC)cc3)CO2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane?
The InChIKey is HFIZEXRACDNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O3/c1-3-5-7-9-10-12-20-33-27-19-18-26(28(31)29(27)32)30-34-21-25(22-35-30)24-16-14-23(15-17-24)13-11-8-6-4-2/h14-19,25,30H,3-13,20-22H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane?
2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane has a molecular weight of 488.66 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane is sourced from PubChem (CID 86053402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).