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

C18H14FNO3 — CID 2875487

IUPAC4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cccc(C=C2N=C(c3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C18H14FNO3/c1-2-22-15-8-3-5-12(9-15)10-16-18(21)23-17(20-16)13-6-4-7-14(19)11-13/h3-11H,2H2,1H3
InChIKeyQTJQXDRDGUTFPS-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.57
Rot. Bonds4

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

4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2875487) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2875487
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cccc(C=C2N=C(c3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C18H14FNO3/c1-2-22-15-8-3-5-12(9-15)10-16-18(21)23-17(20-16)13-6-4-7-14(19)11-13/h3-11H,2H2,1H3
InChIKeyQTJQXDRDGUTFPS-UHFFFAOYSA-N
XLogP3.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.57
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

2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 124642023
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
(4Z)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664522
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 2875487) is 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is CCOc1cccc(C=C2N=C(c3cccc(F)c3)OC2=O)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is QTJQXDRDGUTFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-2-22-15-8-3-5-12(9-15)10-16-18(21)23-17(20-16)13-6-4-7-14(19)11-13/h3-11H,2H2,1H3.
What are the key properties of 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 311.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).