[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid

C25H33BF2O4 — CID 21477958

IUPAC[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(B(O)O)c(F)c3F)cc2)OC1
InChIInChI=1S/C25H33BF2O4/c1-2-3-4-5-6-7-8-9-18-16-31-25(32-17-18)20-12-10-19(11-13-20)21-14-15-22(26(29)30)24(28)23(21)27/h10-15,18,25,29-30H,2-9,16-17H2,1H3
InChIKeyLWEHHCHNGUZWMT-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.11
Rot. Bonds11

About [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid

[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid (PubChem CID 21477958) has the molecular formula C25H33BF2O4 and a molecular weight of 446.34 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
PubChem CID21477958
Molecular FormulaC25H33BF2O4
Molecular Weight446.34 g/mol
Exact Mass446.24
IUPAC Name[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(B(O)O)c(F)c3F)cc2)OC1
InChIInChI=1S/C25H33BF2O4/c1-2-3-4-5-6-7-8-9-18-16-31-25(32-17-18)20-12-10-19(11-13-20)21-14-15-22(26(29)30)24(28)23(21)27/h10-15,18,25,29-30H,2-9,16-17H2,1H3
InChIKeyLWEHHCHNGUZWMT-UHFFFAOYSA-N
XLogP5.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[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-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67725952
2-[4-[2,3-difluoro-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)phenyl]phenyl]phenyl]-4-methyl-5-octyl-1,3-dioxane
CID 22000879
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
CID 67734760
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid?
The IUPAC name of [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid (CID 21477958) is [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid?
The canonical SMILES for [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid is CCCCCCCCCC1COC(c2ccc(-c3ccc(B(O)O)c(F)c3F)cc2)OC1.
What is the InChIKey of [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid?
The InChIKey is LWEHHCHNGUZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BF2O4/c1-2-3-4-5-6-7-8-9-18-16-31-25(32-17-18)20-12-10-19(11-13-20)21-14-15-22(26(29)30)24(28)23(21)27/h10-15,18,25,29-30H,2-9,16-17H2,1H3.
What are the key properties of [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid?
[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid has a molecular weight of 446.34 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 21477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).