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

C18H11FN2O4 — CID 46368660

IUPAC(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(/C=C\c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1F
InChIInChI=1S/C18H11FN2O4/c19-15-7-2-1-5-13(15)11-16-18(22)25-17(20-16)9-8-12-4-3-6-14(10-12)21(23)24/h1-11H/b9-8-,16-11+
InChIKeyNHSCLNKEDLYHMU-RPKXPYLJSA-N
MW338.29 g/mol
LogP3.74
Rot. Bonds4

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

(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 46368660) has the molecular formula C18H11FN2O4 and a molecular weight of 338.29 g/mol. Its IUPAC name is (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID46368660
Molecular FormulaC18H11FN2O4
Molecular Weight338.29 g/mol
Exact Mass338.07
IUPAC Name(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(/C=C\c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1F
InChIInChI=1S/C18H11FN2O4/c19-15-7-2-1-5-13(15)11-16-18(22)25-17(20-16)9-8-12-4-3-6-14(10-12)21(23)24/h1-11H/b9-8-,16-11+
InChIKeyNHSCLNKEDLYHMU-RPKXPYLJSA-N
XLogP3.74
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3940498
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5011360
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887
2-(2-phenylethenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5017538
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (CID 46368660) is (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is O=C1OC(/C=C\c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1F.
What is the InChIKey of (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is NHSCLNKEDLYHMU-RPKXPYLJSA-N. The full InChI is InChI=1S/C18H11FN2O4/c19-15-7-2-1-5-13(15)11-16-18(22)25-17(20-16)9-8-12-4-3-6-14(10-12)21(23)24/h1-11H/b9-8-,16-11+.
What are the key properties of (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 338.29 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 46368660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).