(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione

C18H17FN2O4 — CID 22937823

IUPAC(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione
SMILESCC(C)N1C/C(=C(\O)c2coc(Cc3ccc(F)cc3)n2)C(=O)C1=O
InChIInChI=1S/C18H17FN2O4/c1-10(2)21-8-13(17(23)18(21)24)16(22)14-9-25-15(20-14)7-11-3-5-12(19)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3/b16-13+
InChIKeyXPWYAEZCDOQXPJ-DTQAZKPQSA-N
MW344.34 g/mol
LogP2.49
Rot. Bonds4

About (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione

(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione (PubChem CID 22937823) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione
PubChem CID22937823
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione
SMILESCC(C)N1C/C(=C(\O)c2coc(Cc3ccc(F)cc3)n2)C(=O)C1=O
InChIInChI=1S/C18H17FN2O4/c1-10(2)21-8-13(17(23)18(21)24)16(22)14-9-25-15(20-14)7-11-3-5-12(19)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3/b16-13+
InChIKeyXPWYAEZCDOQXPJ-DTQAZKPQSA-N
XLogP2.49
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione (CID 22937823) is (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione is CC(C)N1C/C(=C(\O)c2coc(Cc3ccc(F)cc3)n2)C(=O)C1=O.
What is the InChIKey of (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione?
The InChIKey is XPWYAEZCDOQXPJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-10(2)21-8-13(17(23)18(21)24)16(22)14-9-25-15(20-14)7-11-3-5-12(19)6-4-11/h3-6,9-10,22H,7-8H2,1-2H3/b16-13+.
What are the key properties of (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione?
(4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione has a molecular weight of 344.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(4-fluorophenyl)methyl]-1,3-oxazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 22937823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).