4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one

C16H6F5NO3 — CID 102064429

IUPAC4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5NO3/c17-9-7(10(18)12(20)13(21)11(9)19)15(23)8-14(22-25-16(8)24)6-4-2-1-3-5-6/h1-5,8H
InChIKeyHPQAVSVVQHKXOS-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.14
Rot. Bonds3

About 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one

4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 102064429) has the molecular formula C16H6F5NO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID102064429
Molecular FormulaC16H6F5NO3
Molecular Weight355.22 g/mol
Exact Mass355.03
IUPAC Name4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5NO3/c17-9-7(10(18)12(20)13(21)11(9)19)15(23)8-14(22-25-16(8)24)6-4-2-1-3-5-6/h1-5,8H
InChIKeyHPQAVSVVQHKXOS-UHFFFAOYSA-N
XLogP3.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one (CID 102064429) is 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is HPQAVSVVQHKXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F5NO3/c17-9-7(10(18)12(20)13(21)11(9)19)15(23)8-14(22-25-16(8)24)6-4-2-1-3-5-6/h1-5,8H.
What are the key properties of 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one?
4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 355.22 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 102064429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).