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

C24H18ClIN2O4 — CID 5029168

IUPAC4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClIN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-5-17(25)6-3-15)12-20-23(29)27-28(24(20)30)19-9-7-18(26)8-10-19/h2-13H,14H2,1H3,(H,27,29)
InChIKeySCMSHMSVBJIHIM-UHFFFAOYSA-N
MW560.78 g/mol
LogP4.99
Rot. Bonds6

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

4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (PubChem CID 5029168) has the molecular formula C24H18ClIN2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
PubChem CID5029168
Molecular FormulaC24H18ClIN2O4
Molecular Weight560.78 g/mol
Exact Mass560.00
IUPAC Name4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClIN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-5-17(25)6-3-15)12-20-23(29)27-28(24(20)30)19-9-7-18(26)8-10-19/h2-13H,14H2,1H3,(H,27,29)
InChIKeySCMSHMSVBJIHIM-UHFFFAOYSA-N
XLogP4.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.78
LogP ≤ 54.99
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': 'iodine', '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)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1007293
(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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 21231158
(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
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (CID 5029168) is 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is COc1cc(C=C2C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The InChIKey is SCMSHMSVBJIHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClIN2O4/c1-31-22-13-16(4-11-21(22)32-14-15-2-5-17(25)6-3-15)12-20-23(29)27-28(24(20)30)19-9-7-18(26)8-10-19/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione has a molecular weight of 560.78 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 5029168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).