[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid

C18H30B2F2O6 — CID 91486290

IUPAC[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C18H30B2F2O6/c1-15(2,23)17(5,6)27-20(28-18(7,8)16(3,4)24)12-9-11(19(25)26)13(21)10-14(12)22/h9-10,23-26H,1-8H3
InChIKeyNURWLSGKSKTJTO-UHFFFAOYSA-N
MW402.05 g/mol
LogP0.47
Rot. Bonds8

About [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid

[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid (PubChem CID 91486290) has the molecular formula C18H30B2F2O6 and a molecular weight of 402.05 g/mol. Its IUPAC name is [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid
PubChem CID91486290
Molecular FormulaC18H30B2F2O6
Molecular Weight402.05 g/mol
Exact Mass402.22
IUPAC Name[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C18H30B2F2O6/c1-15(2,23)17(5,6)27-20(28-18(7,8)16(3,4)24)12-9-11(19(25)26)13(21)10-14(12)22/h9-10,23-26H,1-8H3
InChIKeyNURWLSGKSKTJTO-UHFFFAOYSA-N
XLogP0.47
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.05
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid?
The IUPAC name of [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid (CID 91486290) is [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid.
What is the SMILES notation for [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid?
The canonical SMILES for [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(B(O)O)c(F)cc1F.
What is the InChIKey of [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid?
The InChIKey is NURWLSGKSKTJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30B2F2O6/c1-15(2,23)17(5,6)27-20(28-18(7,8)16(3,4)24)12-9-11(19(25)26)13(21)10-14(12)22/h9-10,23-26H,1-8H3.
What are the key properties of [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid?
[5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid has a molecular weight of 402.05 g/mol, XLogP of 0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-2,4-difluorophenyl]boronic acid is sourced from PubChem (CID 91486290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).