2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane

C31H45BF2O3 — CID 102091653

IUPAC2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
SMILESCCCCCCCCCOc1ccc(-c2ccc(B3OCC(CCCCCCC)CO3)c(F)c2F)cc1
InChIInChI=1S/C31H45BF2O3/c1-3-5-7-9-10-12-14-22-35-27-18-16-26(17-19-27)28-20-21-29(31(34)30(28)33)32-36-23-25(24-37-32)15-13-11-8-6-4-2/h16-21,25H,3-15,22-24H2,1-2H3
InChIKeyURHLOAUVTZSCEH-UHFFFAOYSA-N
MW514.51 g/mol
LogP8.48
Rot. Bonds17

About 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane

2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane (PubChem CID 102091653) has the molecular formula C31H45BF2O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
PubChem CID102091653
Molecular FormulaC31H45BF2O3
Molecular Weight514.51 g/mol
Exact Mass514.34
IUPAC Name2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
SMILESCCCCCCCCCOc1ccc(-c2ccc(B3OCC(CCCCCCC)CO3)c(F)c2F)cc1
InChIInChI=1S/C31H45BF2O3/c1-3-5-7-9-10-12-14-22-35-27-18-16-26(17-19-27)28-20-21-29(31(34)30(28)33)32-36-23-25(24-37-32)15-13-11-8-6-4-2/h16-21,25H,3-15,22-24H2,1-2H3
InChIKeyURHLOAUVTZSCEH-UHFFFAOYSA-N
XLogP8.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
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
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2,3-difluoro-1-methyl-4-[4-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]phenyl]benzene
CID 121460141
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane (CID 102091653) is 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane is CCCCCCCCCOc1ccc(-c2ccc(B3OCC(CCCCCCC)CO3)c(F)c2F)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The InChIKey is URHLOAUVTZSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45BF2O3/c1-3-5-7-9-10-12-14-22-35-27-18-16-26(17-19-27)28-20-21-29(31(34)30(28)33)32-36-23-25(24-37-32)15-13-11-8-6-4-2/h16-21,25H,3-15,22-24H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane has a molecular weight of 514.51 g/mol, XLogP of 8.48, 17 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-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane is sourced from PubChem (CID 102091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).