5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole

C16H13Br2NO2 — CID 4970471

IUPAC5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(OCC2CC(c3ccccc3)=NO2)c(Br)c1
InChIInChI=1S/C16H13Br2NO2/c17-12-6-7-16(14(18)8-12)20-10-13-9-15(19-21-13)11-4-2-1-3-5-11/h1-8,13H,9-10H2
InChIKeyWUGZIMYAWOZRQM-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.78
Rot. Bonds4

About 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole

5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 4970471) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID4970471
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(OCC2CC(c3ccccc3)=NO2)c(Br)c1
InChIInChI=1S/C16H13Br2NO2/c17-12-6-7-16(14(18)8-12)20-10-13-9-15(19-21-13)11-4-2-1-3-5-11/h1-8,13H,9-10H2
InChIKeyWUGZIMYAWOZRQM-UHFFFAOYSA-N
XLogP4.78
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole (CID 4970471) is 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole is Brc1ccc(OCC2CC(c3ccccc3)=NO2)c(Br)c1.
What is the InChIKey of 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is WUGZIMYAWOZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c17-12-6-7-16(14(18)8-12)20-10-13-9-15(19-21-13)11-4-2-1-3-5-11/h1-8,13H,9-10H2.
What are the key properties of 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 411.09 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 4970471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).