[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate

C20H17IN2O5 — CID 21231158

IUPAC[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17IN2O5/c1-3-18(24)28-16-9-4-12(11-17(16)27-2)10-15-19(25)22-23(20(15)26)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10-
InChIKeyZUEHXDOEWVTWGV-GDNBJRDFSA-N
MW492.27 g/mol
LogP3.08
Rot. Bonds5

About [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate

[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate (PubChem CID 21231158) has the molecular formula C20H17IN2O5 and a molecular weight of 492.27 g/mol. Its IUPAC name is [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
PubChem CID21231158
Molecular FormulaC20H17IN2O5
Molecular Weight492.27 g/mol
Exact Mass492.02
IUPAC Name[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC
InChIInChI=1S/C20H17IN2O5/c1-3-18(24)28-16-9-4-12(11-17(16)27-2)10-15-19(25)22-23(20(15)26)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10-
InChIKeyZUEHXDOEWVTWGV-GDNBJRDFSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1049047
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 134612750
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
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
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The IUPAC name of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate (CID 21231158) is [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The canonical SMILES for [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate is CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC.
What is the InChIKey of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
The InChIKey is ZUEHXDOEWVTWGV-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H17IN2O5/c1-3-18(24)28-16-9-4-12(11-17(16)27-2)10-15-19(25)22-23(20(15)26)14-7-5-13(21)6-8-14/h4-11H,3H2,1-2H3,(H,22,25)/b15-10-.
What are the key properties of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate?
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate has a molecular weight of 492.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] propanoate is sourced from PubChem (CID 21231158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).