5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid

C12H8F3NO4 — CID 63190215

IUPAC5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2cc(F)c(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C12H8F3NO4/c1-2-19-12-9(11(17)18)16-10(20-12)5-3-6(13)8(15)7(14)4-5/h3-4H,2H2,1H3,(H,17,18)
InChIKeyBJJOLFQXZMGOHJ-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.86
Rot. Bonds4

About 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid

5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 63190215) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID63190215
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2cc(F)c(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C12H8F3NO4/c1-2-19-12-9(11(17)18)16-10(20-12)5-3-6(13)8(15)7(14)4-5/h3-4H,2H2,1H3,(H,17,18)
InChIKeyBJJOLFQXZMGOHJ-UHFFFAOYSA-N
XLogP2.86
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid (CID 63190215) is 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid is CCOc1oc(-c2cc(F)c(F)c(F)c2)nc1C(=O)O.
What is the InChIKey of 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is BJJOLFQXZMGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-2-19-12-9(11(17)18)16-10(20-12)5-3-6(13)8(15)7(14)4-5/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid?
5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(3,4,5-trifluorophenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 63190215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).