2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole

C15H14BrNO2 — CID 66460227

IUPAC2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C(Br)Cc2nc3ccccc3o2)c(C)o1
InChIInChI=1S/C15H14BrNO2/c1-9-7-11(10(2)18-9)12(16)8-15-17-13-5-3-4-6-14(13)19-15/h3-7,12H,8H2,1-2H3
InChIKeyVJYSKODBUGHQGM-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.72
Rot. Bonds3

About 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole

2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole (PubChem CID 66460227) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
PubChem CID66460227
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C(Br)Cc2nc3ccccc3o2)c(C)o1
InChIInChI=1S/C15H14BrNO2/c1-9-7-11(10(2)18-9)12(16)8-15-17-13-5-3-4-6-14(13)19-15/h3-7,12H,8H2,1-2H3
InChIKeyVJYSKODBUGHQGM-UHFFFAOYSA-N
XLogP4.72
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.72
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

2-(1,3-benzoxazol-2-yl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43118536
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-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
CID 114031538
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459213
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole (CID 66460227) is 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole is Cc1cc(C(Br)Cc2nc3ccccc3o2)c(C)o1.
What is the InChIKey of 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole?
The InChIKey is VJYSKODBUGHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-9-7-11(10(2)18-9)12(16)8-15-17-13-5-3-4-6-14(13)19-15/h3-7,12H,8H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole has a molecular weight of 320.19 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2,5-dimethylfuran-3-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66460227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).