3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C14H10FNO5 — CID 87459510

IUPAC3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3F)O2)c1
InChIInChI=1S/C14H10FNO5/c15-12-7-2-1-6-11(12)14-19-16(21-20-14)10-5-3-4-9(8-10)13(17)18/h1-8,14H,(H,17,18)
InChIKeyPTZGFBLEOYBJQC-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.84
Rot. Bonds3

About 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87459510) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87459510
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3F)O2)c1
InChIInChI=1S/C14H10FNO5/c15-12-7-2-1-6-11(12)14-19-16(21-20-14)10-5-3-4-9(8-10)13(17)18/h1-8,14H,(H,17,18)
InChIKeyPTZGFBLEOYBJQC-UHFFFAOYSA-N
XLogP2.84
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87459510) is 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(c3ccccc3F)O2)c1.
What is the InChIKey of 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is PTZGFBLEOYBJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-12-7-2-1-6-11(12)14-19-16(21-20-14)10-5-3-4-9(8-10)13(17)18/h1-8,14H,(H,17,18).
What are the key properties of 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87459510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).