4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one

C16H9F2NO3 — CID 102064430

IUPAC4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2NO3/c17-10-6-7-11(12(18)8-10)15(20)13-14(19-22-16(13)21)9-4-2-1-3-5-9/h1-8,13H
InChIKeyMBUZPEVHTORBKX-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.72
Rot. Bonds3

About 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one

4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 102064430) has the molecular formula C16H9F2NO3 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID102064430
Molecular FormulaC16H9F2NO3
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2NO3/c17-10-6-7-11(12(18)8-10)15(20)13-14(19-22-16(13)21)9-4-2-1-3-5-9/h1-8,13H
InChIKeyMBUZPEVHTORBKX-UHFFFAOYSA-N
XLogP2.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one (CID 102064430) is 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is MBUZPEVHTORBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO3/c17-10-6-7-11(12(18)8-10)15(20)13-14(19-22-16(13)21)9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 301.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 102064430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).