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

C20H18FNO3 — CID 4537480

IUPAC2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(F)c3)C(=O)O2)cc1
InChIInChI=1S/C20H18FNO3/c1-2-3-11-24-17-9-7-15(8-10-17)19-22-18(20(23)25-19)13-14-5-4-6-16(21)12-14/h4-10,12-13H,2-3,11H2,1H3
InChIKeyYBGQARRVVKLGEU-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.35
Rot. Bonds6

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

2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4537480) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4537480
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(F)c3)C(=O)O2)cc1
InChIInChI=1S/C20H18FNO3/c1-2-3-11-24-17-9-7-15(8-10-17)19-22-18(20(23)25-19)13-14-5-4-6-16(21)12-14/h4-10,12-13H,2-3,11H2,1H3
InChIKeyYBGQARRVVKLGEU-UHFFFAOYSA-N
XLogP4.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671371
(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2182196

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 4537480) is 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3cccc(F)c3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YBGQARRVVKLGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-2-3-11-24-17-9-7-15(8-10-17)19-22-18(20(23)25-19)13-14-5-4-6-16(21)12-14/h4-10,12-13H,2-3,11H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 339.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4537480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).