3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole

C17H16BrNO2 — CID 39097643

IUPAC3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
SMILESCc1ccc(COc2ccc3c(CCBr)noc3c2)cc1
InChIInChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)11-20-14-6-7-15-16(8-9-18)19-21-17(15)10-14/h2-7,10H,8-9,11H2,1H3
InChIKeyPESPRIJKUPKPLL-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.65
Rot. Bonds5

About 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole

3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole (PubChem CID 39097643) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
PubChem CID39097643
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
SMILESCc1ccc(COc2ccc3c(CCBr)noc3c2)cc1
InChIInChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)11-20-14-6-7-15-16(8-9-18)19-21-17(15)10-14/h2-7,10H,8-9,11H2,1H3
InChIKeyPESPRIJKUPKPLL-UHFFFAOYSA-N
XLogP4.65
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole 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

3-(2-bromoethyl)-6-ethoxy-1,2-benzoxazole
CID 39097628
3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097696
2-[5-[(4-methylphenyl)methoxy]-1,2-benzoxazol-3-yl]ethanol
CID 39097186
3-(2-bromoethyl)-6-(2-phenylethoxy)-1,2-benzoxazole
CID 39097650
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-(bromomethyl)-4-[(4-methylphenyl)methoxy]benzene
CID 22983698
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452042
ethyl N-(6-phenylmethoxy-1,2-benzoxazol-3-yl)carbamate
CID 15338609

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole (CID 39097643) is 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole is Cc1ccc(COc2ccc3c(CCBr)noc3c2)cc1.
What is the InChIKey of 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The InChIKey is PESPRIJKUPKPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)11-20-14-6-7-15-16(8-9-18)19-21-17(15)10-14/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole has a molecular weight of 346.22 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole is sourced from PubChem (CID 39097643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).