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

C20H18FNO3 — CID 108937570

IUPAC(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
SMILESCCc1cc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)ccc1OC
InChIInChI=1S/C20H18FNO3/c1-3-15-10-14(6-9-18(15)24-2)11-17-20(23)25-19(22-17)12-13-4-7-16(21)8-5-13/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyMKYTZVOTAJKRGL-GZTJUZNOSA-N
MW339.37 g/mol
LogP3.94
Rot. Bonds5

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

(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one (PubChem CID 108937570) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
PubChem CID108937570
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
SMILESCCc1cc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)ccc1OC
InChIInChI=1S/C20H18FNO3/c1-3-15-10-14(6-9-18(15)24-2)11-17-20(23)25-19(22-17)12-13-4-7-16(21)8-5-13/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyMKYTZVOTAJKRGL-GZTJUZNOSA-N
XLogP3.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.94
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-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1H-imidazol-5-one
CID 136895684
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936985

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one (CID 108937570) is (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one is CCc1cc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)ccc1OC.
What is the InChIKey of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The InChIKey is MKYTZVOTAJKRGL-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-3-15-10-14(6-9-18(15)24-2)11-17-20(23)25-19(22-17)12-13-4-7-16(21)8-5-13/h4-11H,3,12H2,1-2H3/b17-11+.
What are the key properties of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one has a molecular weight of 339.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).