4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C23H17FN2O4 — CID 5030886

IUPAC4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(F)c(Oc2ccccc2)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C23H17FN2O4/c1-29-20-14-19(24)21(30-17-10-6-3-7-11-17)13-15(20)12-18-22(27)25-26(23(18)28)16-8-4-2-5-9-16/h2-14H,1H3,(H,25,27)
InChIKeyIFQLVSJDXGBJPO-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.09
Rot. Bonds5

About 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 5030886) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID5030886
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(F)c(Oc2ccccc2)cc1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C23H17FN2O4/c1-29-20-14-19(24)21(30-17-10-6-3-7-11-17)13-15(20)12-18-22(27)25-26(23(18)28)16-8-4-2-5-9-16/h2-14H,1H3,(H,25,27)
InChIKeyIFQLVSJDXGBJPO-UHFFFAOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.09
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

(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
4-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4590033
4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4528773
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 5030886) is 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(F)c(Oc2ccccc2)cc1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is IFQLVSJDXGBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-29-20-14-19(24)21(30-17-10-6-3-7-11-17)13-15(20)12-18-22(27)25-26(23(18)28)16-8-4-2-5-9-16/h2-14H,1H3,(H,25,27).
What are the key properties of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 404.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 5030886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).