2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

C22H16BFO4 — CID 148936944

IUPAC2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccccc1C(=O)c1ccccc1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C22H16BFO4/c24-20-10-16-13-28-23(27)19(16)12-18(20)21(25)11-15-8-4-5-9-17(15)22(26)14-6-2-1-3-7-14/h1-10,12,27H,11,13H2
InChIKeyPNDGWAOYBWAGJY-UHFFFAOYSA-N
MW374.18 g/mol
LogP2.70
Rot. Bonds5

About 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 148936944) has the molecular formula C22H16BFO4 and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
PubChem CID148936944
Molecular FormulaC22H16BFO4
Molecular Weight374.18 g/mol
Exact Mass374.11
IUPAC Name2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESO=C(Cc1ccccc1C(=O)c1ccccc1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C22H16BFO4/c24-20-10-16-13-28-23(27)19(16)12-18(20)21(25)11-15-8-4-5-9-17(15)22(26)14-6-2-1-3-7-14/h1-10,12,27H,11,13H2
InChIKeyPNDGWAOYBWAGJY-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (CID 148936944) is 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is O=C(Cc1ccccc1C(=O)c1ccccc1)c1cc2c(cc1F)COB2O.
What is the InChIKey of 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is PNDGWAOYBWAGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BFO4/c24-20-10-16-13-28-23(27)19(16)12-18(20)21(25)11-15-8-4-5-9-17(15)22(26)14-6-2-1-3-7-14/h1-10,12,27H,11,13H2.
What are the key properties of 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 374.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 148936944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).