3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one

C11H7ClFNO2 — CID 53407392

IUPAC3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1ccccc1F
InChIInChI=1S/C11H7ClFNO2/c12-6-10-8(11(15)16-14-10)5-7-3-1-2-4-9(7)13/h1-5H,6H2
InChIKeyPRZYGTZIZOEBFS-UHFFFAOYSA-N
MW239.63 g/mol
LogP2.36
Rot. Bonds2

About 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one

3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 53407392) has the molecular formula C11H7ClFNO2 and a molecular weight of 239.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID53407392
Molecular FormulaC11H7ClFNO2
Molecular Weight239.63 g/mol
Exact Mass239.01
IUPAC Name3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(CCl)C1=Cc1ccccc1F
InChIInChI=1S/C11H7ClFNO2/c12-6-10-8(11(15)16-14-10)5-7-3-1-2-4-9(7)13/h1-5H,6H2
InChIKeyPRZYGTZIZOEBFS-UHFFFAOYSA-N
XLogP2.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.63
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 25220202
3-(chloromethyl)-4-[(2,6-dichlorophenyl)methylidene]-1,2-oxazol-5-one
CID 53407389
(4Z)-3-(chloromethyl)-4-(furan-2-ylmethylidene)-1,2-oxazol-5-one
CID 51063654
4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
CID 53407425
(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135875759
(4Z)-3-(chloromethyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 96882215
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione
CID 82158362
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(2Z)-2-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 68643063
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one (CID 53407392) is 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(CCl)C1=Cc1ccccc1F.
What is the InChIKey of 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is PRZYGTZIZOEBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO2/c12-6-10-8(11(15)16-14-10)5-7-3-1-2-4-9(7)13/h1-5H,6H2.
What are the key properties of 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one?
3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 239.63 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-[(2-fluorophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 53407392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).