1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

C16H15BO4 — CID 90457849

IUPAC1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1-c1ccccc1)B(O)OC2
InChIInChI=1S/C16H15BO4/c1-11(18)9-20-14-8-7-13-10-21-17(19)16(13)15(14)12-5-3-2-4-6-12/h2-8,19H,9-10H2,1H3
InChIKeyQEALUKJBWCDLDB-UHFFFAOYSA-N
MW282.10 g/mol
LogP1.54
Rot. Bonds4

About 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (PubChem CID 90457849) has the molecular formula C16H15BO4 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
PubChem CID90457849
Molecular FormulaC16H15BO4
Molecular Weight282.10 g/mol
Exact Mass282.11
IUPAC Name1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1-c1ccccc1)B(O)OC2
InChIInChI=1S/C16H15BO4/c1-11(18)9-20-14-8-7-13-10-21-17(19)16(13)15(14)12-5-3-2-4-6-12/h2-8,19H,9-10H2,1H3
InChIKeyQEALUKJBWCDLDB-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.54
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 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The IUPAC name of 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (CID 90457849) is 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is CC(=O)COc1ccc2c(c1-c1ccccc1)B(O)OC2.
What is the InChIKey of 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The InChIKey is QEALUKJBWCDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO4/c1-11(18)9-20-14-8-7-13-10-21-17(19)16(13)15(14)12-5-3-2-4-6-12/h2-8,19H,9-10H2,1H3.
What are the key properties of 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one has a molecular weight of 282.10 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is sourced from PubChem (CID 90457849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).