[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate

C17H12F3NO4 — CID 56693506

IUPAC[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C17H12F3NO4/c1-10(22)24-13-5-6-15-14(8-13)21(16(23)25-15)9-11-3-2-4-12(7-11)17(18,19)20/h2-8H,9H2,1H3
InChIKeyLUJFUXMZXLMVQD-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.59
Rot. Bonds3

About [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate

[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate (PubChem CID 56693506) has the molecular formula C17H12F3NO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate.

Molecular Properties

Compound Name[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate
PubChem CID56693506
Molecular FormulaC17H12F3NO4
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C17H12F3NO4/c1-10(22)24-13-5-6-15-14(8-13)21(16(23)25-15)9-11-3-2-4-12(7-11)17(18,19)20/h2-8H,9H2,1H3
InChIKeyLUJFUXMZXLMVQD-UHFFFAOYSA-N
XLogP3.59
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate?
The IUPAC name of [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate (CID 56693506) is [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate.
What is the SMILES notation for [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate?
The canonical SMILES for [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate is CC(=O)Oc1ccc2oc(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate?
The InChIKey is LUJFUXMZXLMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO4/c1-10(22)24-13-5-6-15-14(8-13)21(16(23)25-15)9-11-3-2-4-12(7-11)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate?
[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate has a molecular weight of 351.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-5-yl] acetate is sourced from PubChem (CID 56693506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).