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

C21H20FNO3 — CID 108937091

IUPAC(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-14(2)25-18-9-6-16(7-10-18)13-19-21(24)26-20(23-19)11-8-15-4-3-5-17(22)12-15/h3-7,9-10,12-14H,8,11H2,1-2H3/b19-13+
InChIKeyWFXGVGAAXDCQHE-CPNJWEJPSA-N
MW353.39 g/mol
LogP4.54
Rot. Bonds6

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

(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937091) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937091
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-14(2)25-18-9-6-16(7-10-18)13-19-21(24)26-20(23-19)11-8-15-4-3-5-17(22)12-15/h3-7,9-10,12-14H,8,11H2,1-2H3/b19-13+
InChIKeyWFXGVGAAXDCQHE-CPNJWEJPSA-N
XLogP4.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.54
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)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937466
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937069
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937091) is (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)Oc1ccc(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WFXGVGAAXDCQHE-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-14(2)25-18-9-6-16(7-10-18)13-19-21(24)26-20(23-19)11-8-15-4-3-5-17(22)12-15/h3-7,9-10,12-14H,8,11H2,1-2H3/b19-13+.
What are the key properties of (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 353.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).