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

C24H19FN2O4 — CID 1298496

IUPAC(4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1ccc(OCc2ccccc2F)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H19FN2O4/c1-30-19-11-12-22(31-15-16-7-5-6-10-21(16)25)17(13-19)14-20-23(28)26-27(24(20)29)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,28)/b20-14+
InChIKeyWYUFXCNGUPOFCP-XSFVSMFZSA-N
MW418.42 g/mol
LogP3.87
Rot. Bonds6

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

(4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1298496) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1298496
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name(4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1ccc(OCc2ccccc2F)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H19FN2O4/c1-30-19-11-12-22(31-15-16-7-5-6-10-21(16)25)17(13-19)14-20-23(28)26-27(24(20)29)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,28)/b20-14+
InChIKeyWYUFXCNGUPOFCP-XSFVSMFZSA-N
XLogP3.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989521
4-(2-(Benzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione
CID 1021453
4-(3-Methoxy-4-prop-2-ynyloxy-benzylidene)-1-phenyl-pyrazolidine-3,5-dione
CID 1794642
ethyl (4-{(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate
CID 1016232
1-(4-Fluoro-phenyl)-4-(3-methoxy-4-prop-2-ynyloxy-benzylidene)-pyrazolidine-3,5-dione
CID 1794677
4-{2-[2-(4-Morpholinyl)-2-oxoethoxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione
CID 2185437
1-(3,4-Dimethyl-phenyl)-4-(3-methoxy-benzylidene)-pyrazolidine-3,5-dione
CID 2258498
(4Z)-4-(3-methoxybenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 12655547
(4Z)-1-(4-fluorophenyl)-4-(3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 24762029
2-(4-(benzyloxy)phenyl)-4,5-dimethyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837578
1-(4-Chlorophenyl)-4-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}-3,5-pyrazolidinedione
CID 1007294
(4Z)-1-(4-fluorophenyl)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]pyrazolidine-3,5-dione
CID 1018252

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1298496) is (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1ccc(OCc2ccccc2F)c(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1.
What is the InChIKey of (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is WYUFXCNGUPOFCP-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-30-19-11-12-22(31-15-16-7-5-6-10-21(16)25)17(13-19)14-20-23(28)26-27(24(20)29)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,28)/b20-14+.
What are the key properties of (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 418.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1298496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).