ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate

C12H8BrF2NO3 — CID 126696466

IUPACethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Br)c(F)c1F
InChIInChI=1S/C12H8BrF2NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3
InChIKeyJNVRRAHFRCVLBR-UHFFFAOYSA-N
MW332.10 g/mol
LogP3.56
Rot. Bonds3

About ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate

ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 126696466) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate
PubChem CID126696466
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Nameethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Br)c(F)c1F
InChIInChI=1S/C12H8BrF2NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3
InChIKeyJNVRRAHFRCVLBR-UHFFFAOYSA-N
XLogP3.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate (CID 126696466) is ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(Br)c(F)c1F.
What is the InChIKey of ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is JNVRRAHFRCVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c1-2-18-12(17)10-11(19-5-16-10)6-3-4-7(13)9(15)8(6)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 332.10 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 126696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).