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

C16H8ClFN2O4 — CID 739960

IUPAC(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccc(F)c1
InChIInChI=1S/C16H8ClFN2O4/c17-12-5-4-10(8-14(12)20(22)23)15-19-13(16(21)24-15)7-9-2-1-3-11(18)6-9/h1-8H/b13-7-
InChIKeyCDJFJQBEPIFAOQ-QPEQYQDCSA-N
MW346.70 g/mol
LogP3.73
Rot. Bonds3

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 739960) has the molecular formula C16H8ClFN2O4 and a molecular weight of 346.70 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID739960
Molecular FormulaC16H8ClFN2O4
Molecular Weight346.70 g/mol
Exact Mass346.02
IUPAC Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccc(F)c1
InChIInChI=1S/C16H8ClFN2O4/c17-12-5-4-10(8-14(12)20(22)23)15-19-13(16(21)24-15)7-9-2-1-3-11(18)6-9/h1-8H/b13-7-
InChIKeyCDJFJQBEPIFAOQ-QPEQYQDCSA-N
XLogP3.73
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.73
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)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one (CID 739960) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccc(F)c1.
What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CDJFJQBEPIFAOQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H8ClFN2O4/c17-12-5-4-10(8-14(12)20(22)23)15-19-13(16(21)24-15)7-9-2-1-3-11(18)6-9/h1-8H/b13-7-.
What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 346.70 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 739960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).