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

C23H17FN2O3 — CID 2248290

IUPAC(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O3/c24-18-10-6-17(7-11-18)15-29-20-12-8-16(9-13-20)14-21-22(27)25-26(23(21)28)19-4-2-1-3-5-19/h1-14H,15H2,(H,25,27)/b21-14+
InChIKeyYFMUTBKOQXAFGM-KGENOOAVSA-N
MW388.40 g/mol
LogP3.87
Rot. Bonds5

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

(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2248290) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2248290
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O3/c24-18-10-6-17(7-11-18)15-29-20-12-8-16(9-13-20)14-21-22(27)25-26(23(21)28)19-4-2-1-3-5-19/h1-14H,15H2,(H,25,27)/b21-14+
InChIKeyYFMUTBKOQXAFGM-KGENOOAVSA-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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Related Compounds

(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405350
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44807688
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2248290) is (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YFMUTBKOQXAFGM-KGENOOAVSA-N. The full InChI is InChI=1S/C23H17FN2O3/c24-18-10-6-17(7-11-18)15-29-20-12-8-16(9-13-20)14-21-22(27)25-26(23(21)28)19-4-2-1-3-5-19/h1-14H,15H2,(H,25,27)/b21-14+.
What are the key properties of (4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[4-[(4-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-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2248290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).