2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole

C17H16BrNO — CID 66461030

IUPAC2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
SMILESCCc1ccc(C(Br)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h3-10,14H,2,11H2,1H3
InChIKeyRWUNYHFLLVVUEY-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.07
Rot. Bonds4

About 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66461030) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66461030
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
SMILESCCc1ccc(C(Br)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h3-10,14H,2,11H2,1H3
InChIKeyRWUNYHFLLVVUEY-UHFFFAOYSA-N
XLogP5.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-ethyl-1,3-benzoxazole
CID 23239
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
CID 66460227
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
CID 114031538
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole (CID 66461030) is 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole is CCc1ccc(C(Br)Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is RWUNYHFLLVVUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-2-12-7-9-13(10-8-12)14(18)11-17-19-15-5-3-4-6-16(15)20-17/h3-10,14H,2,11H2,1H3.
What are the key properties of 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 330.23 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).