phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

C16H12BFO5 — CID 140761746

IUPACphenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1F)COB2O)c1ccccc1
InChIInChI=1S/C16H12BFO5/c18-14-6-11-8-23-17(21)13(11)7-12(14)16(20)22-9-15(19)10-4-2-1-3-5-10/h1-7,21H,8-9H2
InChIKeyQGJRZROIQHZTTC-UHFFFAOYSA-N
MW314.08 g/mol
LogP1.08
Rot. Bonds4

About phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (PubChem CID 140761746) has the molecular formula C16H12BFO5 and a molecular weight of 314.08 g/mol. Its IUPAC name is phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.

Molecular Properties

Compound Namephenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
PubChem CID140761746
Molecular FormulaC16H12BFO5
Molecular Weight314.08 g/mol
Exact Mass314.08
IUPAC Namephenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1F)COB2O)c1ccccc1
InChIInChI=1S/C16H12BFO5/c18-14-6-11-8-23-17(21)13(11)7-12(14)16(20)22-9-15(19)10-4-2-1-3-5-10/h1-7,21H,8-9H2
InChIKeyQGJRZROIQHZTTC-UHFFFAOYSA-N
XLogP1.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.08
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The IUPAC name of phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (CID 140761746) is phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.
What is the SMILES notation for phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The canonical SMILES for phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is O=C(COC(=O)c1cc2c(cc1F)COB2O)c1ccccc1.
What is the InChIKey of phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The InChIKey is QGJRZROIQHZTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BFO5/c18-14-6-11-8-23-17(21)13(11)7-12(14)16(20)22-9-15(19)10-4-2-1-3-5-10/h1-7,21H,8-9H2.
What are the key properties of phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate has a molecular weight of 314.08 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is sourced from PubChem (CID 140761746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).