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

C24H18ClFN2O4 — CID 1007293

IUPAC(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12+
InChIKeyWLLXPWSTDGNRJU-UDWIEESQSA-N
MW452.87 g/mol
LogP4.53
Rot. Bonds6

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

(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1007293) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID1007293
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12+
InChIKeyWLLXPWSTDGNRJU-UDWIEESQSA-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

4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168
(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 3116481
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
(4Z)-4-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1214187
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238120

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 1007293) is (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is WLLXPWSTDGNRJU-UDWIEESQSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-7-18(26)8-3-15)12-20-23(29)27-28(24(20)30)19-9-5-17(25)6-10-19/h2-13H,14H2,1H3,(H,27,29)/b20-12+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-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 (4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1007293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).