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

C23H15Cl3N2O3 — CID 3949317

IUPAC4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-16-8-7-15(19(25)12-16)13-31-21-9-6-14(11-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29)
InChIKeyUYQKDOFMCQGAOI-UHFFFAOYSA-N
MW473.74 g/mol
LogP5.69
Rot. Bonds5

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

4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3949317) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3949317
Molecular FormulaC23H15Cl3N2O3
Molecular Weight473.74 g/mol
Exact Mass472.01
IUPAC Name4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-16-8-7-15(19(25)12-16)13-31-21-9-6-14(11-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29)
InChIKeyUYQKDOFMCQGAOI-UHFFFAOYSA-N
XLogP5.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.69
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)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989541
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6293157
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403786
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 92947059
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405393
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3949317) is 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is UYQKDOFMCQGAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c24-16-8-7-15(19(25)12-16)13-31-21-9-6-14(11-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29).
What are the key properties of 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 473.74 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).