3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one

C16H15BO3 — CID 57387598

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1ccc2c(c1)B(O)OC2)c1ccccc1
InChIInChI=1S/C16H15BO3/c18-16(13-4-2-1-3-5-13)9-7-12-6-8-14-11-20-17(19)15(14)10-12/h1-6,8,10,19H,7,9,11H2
InChIKeyBQHMRRBLZFTGOG-UHFFFAOYSA-N
MW266.11 g/mol
LogP1.72
Rot. Bonds4

About 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one

3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one (PubChem CID 57387598) has the molecular formula C16H15BO3 and a molecular weight of 266.11 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
PubChem CID57387598
Molecular FormulaC16H15BO3
Molecular Weight266.11 g/mol
Exact Mass266.11
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
SMILESO=C(CCc1ccc2c(c1)B(O)OC2)c1ccccc1
InChIInChI=1S/C16H15BO3/c18-16(13-4-2-1-3-5-13)9-7-12-6-8-14-11-20-17(19)15(14)10-12/h1-6,8,10,19H,7,9,11H2
InChIKeyBQHMRRBLZFTGOG-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
CID 147212323
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
1-hydroxy-7-(2-phenylethyl)-3,4-dihydro-2,1-benzoxaborinine
CID 159150866
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one (CID 57387598) is 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one is O=C(CCc1ccc2c(c1)B(O)OC2)c1ccccc1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one?
The InChIKey is BQHMRRBLZFTGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO3/c18-16(13-4-2-1-3-5-13)9-7-12-6-8-14-11-20-17(19)15(14)10-12/h1-6,8,10,19H,7,9,11H2.
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one?
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one has a molecular weight of 266.11 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 57387598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).