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

C21H20FNO3 — CID 6046867

IUPAC(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-2-3-4-12-25-18-10-8-15(9-11-18)13-19-21(24)26-20(23-19)16-6-5-7-17(22)14-16/h5-11,13-14H,2-4,12H2,1H3/b19-13+
InChIKeyXPZKVHSLACPMLN-CPNJWEJPSA-N
MW353.39 g/mol
LogP4.74
Rot. Bonds7

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

(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6046867) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6046867
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-2-3-4-12-25-18-10-8-15(9-11-18)13-19-21(24)26-20(23-19)16-6-5-7-17(22)14-16/h5-11,13-14H,2-4,12H2,1H3/b19-13+
InChIKeyXPZKVHSLACPMLN-CPNJWEJPSA-N
XLogP4.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.74
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

2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
(4Z)-2-(3-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17379354
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
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

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6046867) is (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCOc1ccc(/C=C2/N=C(c3cccc(F)c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XPZKVHSLACPMLN-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-2-3-4-12-25-18-10-8-15(9-11-18)13-19-21(24)26-20(23-19)16-6-5-7-17(22)14-16/h5-11,13-14H,2-4,12H2,1H3/b19-13+.
What are the key properties of (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 353.39 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6046867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).