(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

C18H15IN2O4 — CID 1051572

IUPAC(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1O
InChIInChI=1S/C18H15IN2O4/c1-2-25-16-10-11(3-8-15(16)22)9-14-17(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)/b14-9-
InChIKeyPVPZWSGTGXZZCR-ZROIWOOFSA-N
MW450.23 g/mol
LogP2.86
Rot. Bonds4

About (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (PubChem CID 1051572) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
PubChem CID1051572
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Name(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1O
InChIInChI=1S/C18H15IN2O4/c1-2-25-16-10-11(3-8-15(16)22)9-14-17(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)/b14-9-
InChIKeyPVPZWSGTGXZZCR-ZROIWOOFSA-N
XLogP2.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 21231158
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1317999

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (CID 1051572) is (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1O.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The InChIKey is PVPZWSGTGXZZCR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15IN2O4/c1-2-25-16-10-11(3-8-15(16)22)9-14-17(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)/b14-9-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione has a molecular weight of 450.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1051572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).