ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C14H15BrFNO3 — CID 118472453

IUPACethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)CCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C14H15BrFNO3/c1-2-19-14(18)6-4-10-8-13(17-20-10)9-3-5-11(15)12(16)7-9/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyJGHXFXYIHQSPKH-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.42
Rot. Bonds5

About ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 118472453) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID118472453
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Nameethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)CCC1CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C14H15BrFNO3/c1-2-19-14(18)6-4-10-8-13(17-20-10)9-3-5-11(15)12(16)7-9/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyJGHXFXYIHQSPKH-UHFFFAOYSA-N
XLogP3.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 118472453) is ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)CCC1CC(c2ccc(Br)c(F)c2)=NO1.
What is the InChIKey of ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is JGHXFXYIHQSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-2-19-14(18)6-4-10-8-13(17-20-10)9-3-5-11(15)12(16)7-9/h3,5,7,10H,2,4,6,8H2,1H3.
What are the key properties of ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 344.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 118472453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).