[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid

C15H14BNO3 — CID 44520555

IUPAC[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid
SMILESOB(O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C15H14BNO3/c18-16(19)12-7-8-14-13(10-12)17-15(20-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18-19H,6,9H2
InChIKeyQFBLNIHSJKPDLG-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.29
Rot. Bonds4

About [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid

[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid (PubChem CID 44520555) has the molecular formula C15H14BNO3 and a molecular weight of 267.09 g/mol. Its IUPAC name is [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid
PubChem CID44520555
Molecular FormulaC15H14BNO3
Molecular Weight267.09 g/mol
Exact Mass267.11
IUPAC Name[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid
SMILESOB(O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C15H14BNO3/c18-16(19)12-7-8-14-13(10-12)17-15(20-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18-19H,6,9H2
InChIKeyQFBLNIHSJKPDLG-UHFFFAOYSA-N
XLogP1.29
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid?
The IUPAC name of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid (CID 44520555) is [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid.
What is the SMILES notation for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid?
The canonical SMILES for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid is OB(O)c1ccc2oc(CCc3ccccc3)nc2c1.
What is the InChIKey of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid?
The InChIKey is QFBLNIHSJKPDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO3/c18-16(19)12-7-8-14-13(10-12)17-15(20-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18-19H,6,9H2.
What are the key properties of [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid?
[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid has a molecular weight of 267.09 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethyl)-1,3-benzoxazol-5-yl]boronic acid is sourced from PubChem (CID 44520555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).