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

C17H11FN2O5 — CID 4073234

IUPAC4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C1=NC(=Cc2cccc(F)c2)C(=O)O1
InChIInChI=1S/C17H11FN2O5/c1-24-15-6-5-12(20(22)23)9-13(15)16-19-14(17(21)25-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3
InChIKeyLMNRDJAQMSQUIJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.09
Rot. Bonds4

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

4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 4073234) has the molecular formula C17H11FN2O5 and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
PubChem CID4073234
Molecular FormulaC17H11FN2O5
Molecular Weight342.28 g/mol
Exact Mass342.07
IUPAC Name4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1ccc([N+](=O)[O-])cc1C1=NC(=Cc2cccc(F)c2)C(=O)O1
InChIInChI=1S/C17H11FN2O5/c1-24-15-6-5-12(20(22)23)9-13(15)16-19-14(17(21)25-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3
InChIKeyLMNRDJAQMSQUIJ-UHFFFAOYSA-N
XLogP3.09
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
(4E)-2-(2-methoxy-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6262034
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19666013
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2301447
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one (CID 4073234) is 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one is COc1ccc([N+](=O)[O-])cc1C1=NC(=Cc2cccc(F)c2)C(=O)O1.
What is the InChIKey of 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is LMNRDJAQMSQUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O5/c1-24-15-6-5-12(20(22)23)9-13(15)16-19-14(17(21)25-16)8-10-3-2-4-11(18)7-10/h2-9H,1H3.
What are the key properties of 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one?
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 342.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4073234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).