[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid

C20H21BN2O5 — CID 158740793

IUPAC[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
SMILESCc1nc(-c2cccc(C(=O)CC(Cc3cccc(C)c3O)B(O)O)c2)no1
InChIInChI=1S/C20H21BN2O5/c1-12-5-3-7-15(19(12)25)10-17(21(26)27)11-18(24)14-6-4-8-16(9-14)20-22-13(2)28-23-20/h3-9,17,25-27H,10-11H2,1-2H3
InChIKeyUFPCVHGSZIPEJX-UHFFFAOYSA-N
MW380.21 g/mol
LogP2.72
Rot. Bonds7

About [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid

[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid (PubChem CID 158740793) has the molecular formula C20H21BN2O5 and a molecular weight of 380.21 g/mol. Its IUPAC name is [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
PubChem CID158740793
Molecular FormulaC20H21BN2O5
Molecular Weight380.21 g/mol
Exact Mass380.15
IUPAC Name[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
SMILESCc1nc(-c2cccc(C(=O)CC(Cc3cccc(C)c3O)B(O)O)c2)no1
InChIInChI=1S/C20H21BN2O5/c1-12-5-3-7-15(19(12)25)10-17(21(26)27)11-18(24)14-6-4-8-16(9-14)20-22-13(2)28-23-20/h3-9,17,25-27H,10-11H2,1-2H3
InChIKeyUFPCVHGSZIPEJX-UHFFFAOYSA-N
XLogP2.72
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-borono-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]ethyl]-2-hydroxybenzoic acid
CID 67534363
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 50778928
N-(3-ethylphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321576
N-(3-chlorophenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321558
1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99705670
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
1-(2,4-dimethylphenyl)-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46361374
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004
N-(2-cyclopentyl-2-hydroxyethyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 111477761
2,3-dihydroindol-1-yl-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 50778980

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid?
The IUPAC name of [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid (CID 158740793) is [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid.
What is the SMILES notation for [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid?
The canonical SMILES for [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid is Cc1nc(-c2cccc(C(=O)CC(Cc3cccc(C)c3O)B(O)O)c2)no1.
What is the InChIKey of [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid?
The InChIKey is UFPCVHGSZIPEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O5/c1-12-5-3-7-15(19(12)25)10-17(21(26)27)11-18(24)14-6-4-8-16(9-14)20-22-13(2)28-23-20/h3-9,17,25-27H,10-11H2,1-2H3.
What are the key properties of [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid?
[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid has a molecular weight of 380.21 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid is sourced from PubChem (CID 158740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).