1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one

C17H17BO3 — CID 148831057

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C17H17BO3/c19-17(8-4-7-13-5-2-1-3-6-13)14-9-10-15-12-21-18(20)16(15)11-14/h1-3,5-6,9-11,20H,4,7-8,12H2
InChIKeyOTRMUHFPMXJUSP-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.11
Rot. Bonds5

About 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one (PubChem CID 148831057) has the molecular formula C17H17BO3 and a molecular weight of 280.13 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
PubChem CID148831057
Molecular FormulaC17H17BO3
Molecular Weight280.13 g/mol
Exact Mass280.13
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C17H17BO3/c19-17(8-4-7-13-5-2-1-3-6-13)14-9-10-15-12-21-18(20)16(15)11-14/h1-3,5-6,9-11,20H,4,7-8,12H2
InChIKeyOTRMUHFPMXJUSP-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.11
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

3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
CID 163369804
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one (CID 148831057) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one?
The InChIKey is OTRMUHFPMXJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO3/c19-17(8-4-7-13-5-2-1-3-6-13)14-9-10-15-12-21-18(20)16(15)11-14/h1-3,5-6,9-11,20H,4,7-8,12H2.
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one has a molecular weight of 280.13 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 148831057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).