[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid

C23H26BNO6 — CID 58343798

IUPAC[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid
SMILESCC(=O)C(C)(C)Oc1ccc(OCCc2nc(-c3ccc(B(O)O)cc3)oc2C)cc1
InChIInChI=1S/C23H26BNO6/c1-15-21(25-22(30-15)17-5-7-18(8-6-17)24(27)28)13-14-29-19-9-11-20(12-10-19)31-23(3,4)16(2)26/h5-12,27-28H,13-14H2,1-4H3
InChIKeyWQHHJNUMHBUBSV-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.70
Rot. Bonds9

About [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid

[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid (PubChem CID 58343798) has the molecular formula C23H26BNO6 and a molecular weight of 423.27 g/mol. Its IUPAC name is [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid
PubChem CID58343798
Molecular FormulaC23H26BNO6
Molecular Weight423.27 g/mol
Exact Mass423.19
IUPAC Name[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid
SMILESCC(=O)C(C)(C)Oc1ccc(OCCc2nc(-c3ccc(B(O)O)cc3)oc2C)cc1
InChIInChI=1S/C23H26BNO6/c1-15-21(25-22(30-15)17-5-7-18(8-6-17)24(27)28)13-14-29-19-9-11-20(12-10-19)31-23(3,4)16(2)26/h5-12,27-28H,13-14H2,1-4H3
InChIKeyWQHHJNUMHBUBSV-UHFFFAOYSA-N
XLogP2.70
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
ethyl 2-[4-[2-[2-(4-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoate
CID 135617795
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
2-methyl-2-[4-[2-(2-phenyl-5-propyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoic acid
CID 22261129
ethyl 2-[4-[2-[2-(3-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoate
CID 23589999
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348
2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 12966837
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363

Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid (CID 58343798) is [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid is CC(=O)C(C)(C)Oc1ccc(OCCc2nc(-c3ccc(B(O)O)cc3)oc2C)cc1.
What is the InChIKey of [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid?
The InChIKey is WQHHJNUMHBUBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BNO6/c1-15-21(25-22(30-15)17-5-7-18(8-6-17)24(27)28)13-14-29-19-9-11-20(12-10-19)31-23(3,4)16(2)26/h5-12,27-28H,13-14H2,1-4H3.
What are the key properties of [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid?
[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid has a molecular weight of 423.27 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 58343798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).