methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C13H13BrFNO3 — CID 123178730

IUPACmethyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCC1C(c2cc(F)cc(Br)c2)=NOC1C(=O)OC
InChIInChI=1S/C13H13BrFNO3/c1-3-10-11(16-19-12(10)13(17)18-2)7-4-8(14)6-9(15)5-7/h4-6,10,12H,3H2,1-2H3
InChIKeyAMUHBNXATLGTON-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 123178730) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID123178730
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Namemethyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCC1C(c2cc(F)cc(Br)c2)=NOC1C(=O)OC
InChIInChI=1S/C13H13BrFNO3/c1-3-10-11(16-19-12(10)13(17)18-2)7-4-8(14)6-9(15)5-7/h4-6,10,12H,3H2,1-2H3
InChIKeyAMUHBNXATLGTON-UHFFFAOYSA-N
XLogP2.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 123178730) is methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCC1C(c2cc(F)cc(Br)c2)=NOC1C(=O)OC.
What is the InChIKey of methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is AMUHBNXATLGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-3-10-11(16-19-12(10)13(17)18-2)7-4-8(14)6-9(15)5-7/h4-6,10,12H,3H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-5-fluorophenyl)-4-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 123178730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).