(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H18ClFN2O4 — CID 1214187

IUPAC(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H18ClFN2O4/c1-31-21-11-10-15(13-22(21)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-
InChIKeyIZOPNEOETHVHFF-ATVHPVEESA-N
MW452.87 g/mol
LogP4.53
Rot. Bonds6

About (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 1214187) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID1214187
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H18ClFN2O4/c1-31-21-11-10-15(13-22(21)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-
InChIKeyIZOPNEOETHVHFF-ATVHPVEESA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.53
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-[[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
(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-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
(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
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126350587
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 1214187) is (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is IZOPNEOETHVHFF-ATVHPVEESA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-21-11-10-15(13-22(21)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 (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 452.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 1214187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).