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

C16H9FN2O4 — CID 19664748

IUPAC(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccccc1F
InChIInChI=1S/C16H9FN2O4/c17-13-4-2-1-3-11(13)9-14-16(20)23-15(18-14)10-5-7-12(8-6-10)19(21)22/h1-9H/b14-9-
InChIKeyMKRNJCLUJQFLIY-ZROIWOOFSA-N
MW312.26 g/mol
LogP3.08
Rot. Bonds3

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

(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19664748) has the molecular formula C16H9FN2O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19664748
Molecular FormulaC16H9FN2O4
Molecular Weight312.26 g/mol
Exact Mass312.05
IUPAC Name(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccccc1F
InChIInChI=1S/C16H9FN2O4/c17-13-4-2-1-3-11(13)9-14-16(20)23-15(18-14)10-5-7-12(8-6-10)19(21)22/h1-9H/b14-9-
InChIKeyMKRNJCLUJQFLIY-ZROIWOOFSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 19664748) is (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccccc1F.
What is the InChIKey of (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is MKRNJCLUJQFLIY-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9FN2O4/c17-13-4-2-1-3-11(13)9-14-16(20)23-15(18-14)10-5-7-12(8-6-10)19(21)22/h1-9H/b14-9-.
What are the key properties of (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-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 (4Z)-4-[(2-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).