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

C17H11FN2O4 — CID 6519199

IUPAC(4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C/c3ccccc3F)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H11FN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9+
InChIKeyXJXHDBTTYHHMSG-NTEUORMPSA-N
MW326.28 g/mol
LogP3.39
Rot. Bonds3

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

(4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6519199) has the molecular formula C17H11FN2O4 and a molecular weight of 326.28 g/mol. Its IUPAC name is (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6519199
Molecular FormulaC17H11FN2O4
Molecular Weight326.28 g/mol
Exact Mass326.07
IUPAC Name(4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C/c3ccccc3F)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H11FN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9+
InChIKeyXJXHDBTTYHHMSG-NTEUORMPSA-N
XLogP3.39
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.39
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 (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 6519199) is (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C/c3ccccc3F)C(=O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is XJXHDBTTYHHMSG-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11FN2O4/c1-10-12(6-4-8-15(10)20(22)23)16-19-14(17(21)24-16)9-11-5-2-3-7-13(11)18/h2-9H,1H3/b14-9+.
What are the key properties of (4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(2-fluorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 326.28 g/mol, XLogP of 3.39, 3 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-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6519199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).