3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole

C17H16BrNO2 — CID 39097650

IUPAC3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
SMILESBrCCc1noc2cc(OCCc3ccccc3)ccc12
InChIInChI=1S/C17H16BrNO2/c18-10-8-16-15-7-6-14(12-17(15)21-19-16)20-11-9-13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeySVBZZRSQUZLCHA-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.39
Rot. Bonds6

About 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole

3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole (PubChem CID 39097650) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
PubChem CID39097650
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
SMILESBrCCc1noc2cc(OCCc3ccccc3)ccc12
InChIInChI=1S/C17H16BrNO2/c18-10-8-16-15-7-6-14(12-17(15)21-19-16)20-11-9-13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeySVBZZRSQUZLCHA-UHFFFAOYSA-N
XLogP4.39
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
CID 39097628
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
3-(2-bromoethyl)benzo[g][1,2]benzoxazole
CID 39097725
5-bromo-3-(2-phenylethyl)-1,2-benzoxazole
CID 148595915
4-chloro-7-(2-phenylethoxy)quinoline
CID 78324294
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
6-(2-phenylethoxy)chromen-4-one
CID 57379747
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814
1-(bromomethyl)-4-(2-phenoxyethyl)benzene
CID 174666948

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole (CID 39097650) is 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole is BrCCc1noc2cc(OCCc3ccccc3)ccc12.
What is the InChIKey of 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole?
The InChIKey is SVBZZRSQUZLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-10-8-16-15-7-6-14(12-17(15)21-19-16)20-11-9-13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole?
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole has a molecular weight of 346.22 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole is sourced from PubChem (CID 39097650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).