(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H17FN2O3 — CID 2248507

IUPAC(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C23H17FN2O3/c24-21-12-5-4-8-17(21)15-29-19-11-6-7-16(13-19)14-20-22(27)25-26(23(20)28)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,27)/b20-14+
InChIKeyGQOOZMOWOQJGAZ-XSFVSMFZSA-N
MW388.40 g/mol
LogP3.87
Rot. Bonds5

About (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2248507) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2248507
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C23H17FN2O3/c24-21-12-5-4-8-17(21)15-29-19-11-6-7-16(13-19)14-20-22(27)25-26(23(20)28)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,27)/b20-14+
InChIKeyGQOOZMOWOQJGAZ-XSFVSMFZSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2248507) is (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccccc2F)c1.
What is the InChIKey of (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is GQOOZMOWOQJGAZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H17FN2O3/c24-21-12-5-4-8-17(21)15-29-19-11-6-7-16(13-19)14-20-22(27)25-26(23(20)28)18-9-2-1-3-10-18/h1-14H,15H2,(H,25,27)/b20-14+.
What are the key properties of (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 388.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2248507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).