(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C13H12FNO3 — CID 108937103

IUPAC(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCC1=N/C(=C/c2ccc(OC)c(F)c2)C(=O)O1
InChIInChI=1S/C13H12FNO3/c1-3-12-15-10(13(16)18-12)7-8-4-5-11(17-2)9(14)6-8/h4-7H,3H2,1-2H3/b10-7+
InChIKeyGQFYRVBERVUGCJ-JXMROGBWSA-N
MW249.24 g/mol
LogP2.54
Rot. Bonds3

About (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937103) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937103
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCC1=N/C(=C/c2ccc(OC)c(F)c2)C(=O)O1
InChIInChI=1S/C13H12FNO3/c1-3-12-15-10(13(16)18-12)7-8-4-5-11(17-2)9(14)6-8/h4-7H,3H2,1-2H3/b10-7+
InChIKeyGQFYRVBERVUGCJ-JXMROGBWSA-N
XLogP2.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-[2-(2-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937187
(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
CID 108936344
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 75460170
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937103) is (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCC1=N/C(=C/c2ccc(OC)c(F)c2)C(=O)O1.
What is the InChIKey of (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GQFYRVBERVUGCJ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-12-15-10(13(16)18-12)7-8-4-5-11(17-2)9(14)6-8/h4-7H,3H2,1-2H3/b10-7+.
What are the key properties of (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 249.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).