1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol

C36H42B2F4O14 — CID 158720236

IUPAC1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol
SMILESOB(O)c1ccc(-c2cccc(F)c2)cc1F.OCC(O)C(O)C(O)C(O)CO.OCC(O)C1OB(c2ccc(-c3cccc(F)c3)cc2F)OC1C(O)CO
InChIInChI=1S/C18H19BF2O6.C12H9BF2O2.C6H14O6/c20-12-3-1-2-10(6-12)11-4-5-13(14(21)7-11)19-26-17(15(24)8-22)18(27-19)16(25)9-23;14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(15)7-9;7-1-3(9)5(11)6(12)4(10)2-8/h1-7,15-18,22-25H,8-9H2;1-7,16-17H;3-12H,1-2H2
InChIKeyIJVBYMKSPPRQJG-UHFFFAOYSA-N
MW796.33 g/mol
LogP-2.46
Rot. Bonds13

About 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol

1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol (PubChem CID 158720236) has the molecular formula C36H42B2F4O14 and a molecular weight of 796.33 g/mol. Its IUPAC name is 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol
PubChem CID158720236
Molecular FormulaC36H42B2F4O14
Molecular Weight796.33 g/mol
Exact Mass796.27
IUPAC Name1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol
SMILESOB(O)c1ccc(-c2cccc(F)c2)cc1F.OCC(O)C(O)C(O)C(O)CO.OCC(O)C1OB(c2ccc(-c3cccc(F)c3)cc2F)OC1C(O)CO
InChIInChI=1S/C18H19BF2O6.C12H9BF2O2.C6H14O6/c20-12-3-1-2-10(6-12)11-4-5-13(14(21)7-11)19-26-17(15(24)8-22)18(27-19)16(25)9-23;14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(15)7-9;7-1-3(9)5(11)6(12)4(10)2-8/h1-7,15-18,22-25H,8-9H2;1-7,16-17H;3-12H,1-2H2
InChIKeyIJVBYMKSPPRQJG-UHFFFAOYSA-N
XLogP-2.46
TPSA261.22 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.33
LogP ≤ 5-2.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol (CID 158720236) is 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol is OB(O)c1ccc(-c2cccc(F)c2)cc1F.OCC(O)C(O)C(O)C(O)CO.OCC(O)C1OB(c2ccc(-c3cccc(F)c3)cc2F)OC1C(O)CO.
What is the InChIKey of 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol?
The InChIKey is IJVBYMKSPPRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF2O6.C12H9BF2O2.C6H14O6/c20-12-3-1-2-10(6-12)11-4-5-13(14(21)7-11)19-26-17(15(24)8-22)18(27-19)16(25)9-23;14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(15)7-9;7-1-3(9)5(11)6(12)4(10)2-8/h1-7,15-18,22-25H,8-9H2;1-7,16-17H;3-12H,1-2H2.
What are the key properties of 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol?
1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol has a molecular weight of 796.33 g/mol, XLogP of -2.46, 13 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 158720236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).