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

C18H13F2NO3 — CID 108937130

IUPAC(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)cc1F
InChIInChI=1S/C18H13F2NO3/c1-23-16-7-4-12(8-14(16)20)9-15-18(22)24-17(21-15)10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3/b15-9+
InChIKeyKPJGLTMQCYVWBM-OQLLNIDSSA-N
MW329.30 g/mol
LogP3.51
Rot. Bonds4

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

(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one (PubChem CID 108937130) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
PubChem CID108937130
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)cc1F
InChIInChI=1S/C18H13F2NO3/c1-23-16-7-4-12(8-14(16)20)9-15-18(22)24-17(21-15)10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3/b15-9+
InChIKeyKPJGLTMQCYVWBM-OQLLNIDSSA-N
XLogP3.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.51
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-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(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)-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
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one (CID 108937130) is (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(Cc3ccc(F)cc3)OC2=O)cc1F.
What is the InChIKey of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
The InChIKey is KPJGLTMQCYVWBM-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13F2NO3/c1-23-16-7-4-12(8-14(16)20)9-15-18(22)24-17(21-15)10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3/b15-9+.
What are the key properties of (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one?
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one has a molecular weight of 329.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).