[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid

C19H23BO5 — CID 157338398

IUPAC[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)COCc2ccccc2)B(O)O)c1O
InChIInChI=1S/C19H23BO5/c1-14-6-5-9-16(19(14)22)10-17(20(23)24)11-18(21)13-25-12-15-7-3-2-4-8-15/h2-9,17,22-24H,10-13H2,1H3
InChIKeyXLCITNRTDFGSSR-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.26
Rot. Bonds9

About [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid

[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid (PubChem CID 157338398) has the molecular formula C19H23BO5 and a molecular weight of 342.20 g/mol. Its IUPAC name is [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
PubChem CID157338398
Molecular FormulaC19H23BO5
Molecular Weight342.20 g/mol
Exact Mass342.16
IUPAC Name[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)COCc2ccccc2)B(O)O)c1O
InChIInChI=1S/C19H23BO5/c1-14-6-5-9-16(19(14)22)10-17(20(23)24)11-18(21)13-25-12-15-7-3-2-4-8-15/h2-9,17,22-24H,10-13H2,1H3
InChIKeyXLCITNRTDFGSSR-UHFFFAOYSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid
CID 157338397
[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid
CID 159782120
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
1-(2-methylphenyl)-2-phenylmethoxyethanone
CID 62029251
1-(2-chloro-3-methylphenyl)-2-phenylmethoxyethanone
CID 146009929
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
CID 158740793
ethyl 3-(2-hydroxy-3-methylphenyl)-2-methoxypropanoate
CID 69424943
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid?
The IUPAC name of [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid (CID 157338398) is [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid.
What is the SMILES notation for [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid?
The canonical SMILES for [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid is Cc1cccc(CC(CC(=O)COCc2ccccc2)B(O)O)c1O.
What is the InChIKey of [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid?
The InChIKey is XLCITNRTDFGSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BO5/c1-14-6-5-9-16(19(14)22)10-17(20(23)24)11-18(21)13-25-12-15-7-3-2-4-8-15/h2-9,17,22-24H,10-13H2,1H3.
What are the key properties of [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid?
[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid has a molecular weight of 342.20 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid is sourced from PubChem (CID 157338398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).