4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one

C11H8FNO3 — CID 139215873

IUPAC4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(=O)C2=CC=C(C=C2)F
InChIInChI=1S/C11H8FNO3/c1-6-9(11(15)16-13-6)10(14)7-2-4-8(12)5-3-7/h2-5,9H,1H3
InChIKeyOHCTWYCSCQVQIE-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.80
Rot. Bonds2

About 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one

4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one (PubChem CID 139215873) has the molecular formula C11H8FNO3 and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
PubChem CID139215873
Molecular FormulaC11H8FNO3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C(=O)C2=CC=C(C=C2)F
InChIInChI=1S/C11H8FNO3/c1-6-9(11(15)16-13-6)10(14)7-2-4-8(12)5-3-7/h2-5,9H,1H3
InChIKeyOHCTWYCSCQVQIE-UHFFFAOYSA-N
XLogP1.80
TPSA55.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity345

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one (CID 139215873) is 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1C(=O)C2=CC=C(C=C2)F.
What is the InChIKey of 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is OHCTWYCSCQVQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-6-9(11(15)16-13-6)10(14)7-2-4-8(12)5-3-7/h2-5,9H,1H3.
What are the key properties of 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one?
4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one has a molecular weight of 221.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 139215873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).