3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole

C17H15BrClNO2 — CID 39097696

IUPAC3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
SMILESCc1ccc(COc2cc3onc(CCBr)c3cc2Cl)cc1
InChIInChI=1S/C17H15BrClNO2/c1-11-2-4-12(5-3-11)10-21-17-9-16-13(8-14(17)19)15(6-7-18)20-22-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYDTTXEJHEMVVAL-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.31
Rot. Bonds5

About 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole

3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole (PubChem CID 39097696) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
PubChem CID39097696
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
SMILESCc1ccc(COc2cc3onc(CCBr)c3cc2Cl)cc1
InChIInChI=1S/C17H15BrClNO2/c1-11-2-4-12(5-3-11)10-21-17-9-16-13(8-14(17)19)15(6-7-18)20-22-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYDTTXEJHEMVVAL-UHFFFAOYSA-N
XLogP5.31
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.31
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-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39097993
2-[5-[(4-methylphenyl)methoxy]-1,2-benzoxazol-3-yl]ethanol
CID 39097186
3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415162
3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415137
1,4-dichloro-2-[(4-methylphenyl)methoxy]benzene
CID 71651492
3-[5-chloro-6-[(1S)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415171
2-chloro-4-(chloromethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63535207
3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
CID 1346941
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415059

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The IUPAC name of 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole (CID 39097696) is 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The canonical SMILES for 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole is Cc1ccc(COc2cc3onc(CCBr)c3cc2Cl)cc1.
What is the InChIKey of 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
The InChIKey is YDTTXEJHEMVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c1-11-2-4-12(5-3-11)10-21-17-9-16-13(8-14(17)19)15(6-7-18)20-22-16/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole?
3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole has a molecular weight of 380.67 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-chloro-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole is sourced from PubChem (CID 39097696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).