bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid

C22H25BN2O3 — CID 69344007

IUPACbis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid
SMILESCC1(C)COC(c2cccc(B(O)c3cccc(C4=NC(C)(C)CO4)c3)c2)=N1
InChIInChI=1S/C22H25BN2O3/c1-21(2)13-27-19(24-21)15-7-5-9-17(11-15)23(26)18-10-6-8-16(12-18)20-25-22(3,4)14-28-20/h5-12,26H,13-14H2,1-4H3
InChIKeyMMMPBUSVEYXTQL-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.90
Rot. Bonds4

About bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid

bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid (PubChem CID 69344007) has the molecular formula C22H25BN2O3 and a molecular weight of 376.27 g/mol. Its IUPAC name is bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid.

Molecular Properties

Compound Namebis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid
PubChem CID69344007
Molecular FormulaC22H25BN2O3
Molecular Weight376.27 g/mol
Exact Mass376.20
IUPAC Namebis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid
SMILESCC1(C)COC(c2cccc(B(O)c3cccc(C4=NC(C)(C)CO4)c3)c2)=N1
InChIInChI=1S/C22H25BN2O3/c1-21(2)13-27-19(24-21)15-7-5-9-17(11-15)23(26)18-10-6-8-16(12-18)20-25-22(3,4)14-28-20/h5-12,26H,13-14H2,1-4H3
InChIKeyMMMPBUSVEYXTQL-UHFFFAOYSA-N
XLogP1.90
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid?
The IUPAC name of bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid (CID 69344007) is bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid.
What is the SMILES notation for bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid?
The canonical SMILES for bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid is CC1(C)COC(c2cccc(B(O)c3cccc(C4=NC(C)(C)CO4)c3)c2)=N1.
What is the InChIKey of bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid?
The InChIKey is MMMPBUSVEYXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O3/c1-21(2)13-27-19(24-21)15-7-5-9-17(11-15)23(26)18-10-6-8-16(12-18)20-25-22(3,4)14-28-20/h5-12,26H,13-14H2,1-4H3.
What are the key properties of bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid?
bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid has a molecular weight of 376.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]borinic acid is sourced from PubChem (CID 69344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).