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

C16H9FN2O4 — CID 6519334

IUPAC(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9FN2O4/c17-13-4-2-1-3-12(13)15-18-14(16(20)23-15)9-10-5-7-11(8-6-10)19(21)22/h1-9H/b14-9+
InChIKeyJYSXZZLFHOHRBG-NTEUORMPSA-N
MW312.26 g/mol
LogP3.08
Rot. Bonds3

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

(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6519334) has the molecular formula C16H9FN2O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6519334
Molecular FormulaC16H9FN2O4
Molecular Weight312.26 g/mol
Exact Mass312.05
IUPAC Name(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9FN2O4/c17-13-4-2-1-3-12(13)15-18-14(16(20)23-15)9-10-5-7-11(8-6-10)19(21)22/h1-9H/b14-9+
InChIKeyJYSXZZLFHOHRBG-NTEUORMPSA-N
XLogP3.08
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.08
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-(4-Nitrobenzylidene)-2-phenyl-2-oxazolin-5-one
CID 1549989
(Z)-4-(2-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 1550850
4-[3-(2-Nitro-phenyl)-allylidene]-2-phenyl-4H-oxazol-5-one
CID 5754840
(S)-benzyl 2-(4-fluoro-3-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201213
5(4H)-Oxazolone, 4-[(4-nitrophenyl)methylene]-2-phenyl-
CID 230001
(Z)-4-(4-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 1549990
4-(4-Chlorobenzylidene)-2-(3-nitrophenyl)-2-oxazolin-5-one
CID 1728690
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 739960
benzyl (4S)-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201212
benzyl (4S)-2-(3-fluoro-4-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201214
benzyl (4S)-2-(2-fluoro-4-nitro-phenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201246
benzyl (4S,5S)-2-(4-fluoro-2-nitro-phenyl)-5-methyl-4,5-dihydrooxazole-4-carboxylate
CID 46889288

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 6519334) is (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JYSXZZLFHOHRBG-NTEUORMPSA-N. The full InChI is InChI=1S/C16H9FN2O4/c17-13-4-2-1-3-12(13)15-18-14(16(20)23-15)9-10-5-7-11(8-6-10)19(21)22/h1-9H/b14-9+.
What are the key properties of (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 312.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6519334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).