(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H18Cl2N2O4 — CID 50873089

IUPAC(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H18Cl2N2O4/c1-31-22-13-15(10-11-21(22)32-14-18-19(25)8-5-9-20(18)26)12-17-23(29)27-28(24(17)30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,29)/b17-12+
InChIKeyPHLQWEPNKUZUGF-SFQUDFHCSA-N
MW469.32 g/mol
LogP5.04
Rot. Bonds6

About (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 50873089) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID50873089
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C24H18Cl2N2O4/c1-31-22-13-15(10-11-21(22)32-14-18-19(25)8-5-9-20(18)26)12-17-23(29)27-28(24(17)30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,29)/b17-12+
InChIKeyPHLQWEPNKUZUGF-SFQUDFHCSA-N
XLogP5.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.04
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-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214187
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 3116481
(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1007293
(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 50873089) is (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is PHLQWEPNKUZUGF-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-31-22-13-15(10-11-21(22)32-14-18-19(25)8-5-9-20(18)26)12-17-23(29)27-28(24(17)30)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,27,29)/b17-12+.
What are the key properties of (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 469.32 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 50873089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).