2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole

C13H14BrNO2 — CID 54407903

IUPAC2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole
SMILESBrCC=CCOc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C13H14BrNO2/c14-7-1-2-9-16-12-5-3-11(4-6-12)13-15-8-10-17-13/h1-6H,7-10H2
InChIKeyVSAYTRNZKKCASO-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole

2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 54407903) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID54407903
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole
SMILESBrCC=CCOc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C13H14BrNO2/c14-7-1-2-9-16-12-5-3-11(4-6-12)13-15-8-10-17-13/h1-6H,7-10H2
InChIKeyVSAYTRNZKKCASO-UHFFFAOYSA-N
XLogP2.79
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole (CID 54407903) is 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole is BrCC=CCOc1ccc(C2=NCCO2)cc1.
What is the InChIKey of 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VSAYTRNZKKCASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-7-1-2-9-16-12-5-3-11(4-6-12)13-15-8-10-17-13/h1-6H,7-10H2.
What are the key properties of 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 296.16 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromobut-2-enoxy)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 54407903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).