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

C19H15IN2O5 — CID 1049047

IUPAC[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C19H15IN2O5/c1-11(23)27-16-8-3-12(10-17(16)26-2)9-15-18(24)21-22(19(15)25)14-6-4-13(20)5-7-14/h3-10H,1-2H3,(H,21,24)/b15-9-
InChIKeyJGVZVWDBTUHNED-DHDCSXOGSA-N
MW478.24 g/mol
LogP2.69
Rot. Bonds4

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

[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 1049047) has the molecular formula C19H15IN2O5 and a molecular weight of 478.24 g/mol. Its IUPAC name is [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID1049047
Molecular FormulaC19H15IN2O5
Molecular Weight478.24 g/mol
Exact Mass478.00
IUPAC Name[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C19H15IN2O5/c1-11(23)27-16-8-3-12(10-17(16)26-2)9-15-18(24)21-22(19(15)25)14-6-4-13(20)5-7-14/h3-10H,1-2H3,(H,21,24)/b15-9-
InChIKeyJGVZVWDBTUHNED-DHDCSXOGSA-N
XLogP2.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 52.69
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] propanoate
CID 21231158
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 134612750
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
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
CID 44591835
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 1105591
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 1049047) is [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is JGVZVWDBTUHNED-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15IN2O5/c1-11(23)27-16-8-3-12(10-17(16)26-2)9-15-18(24)21-22(19(15)25)14-6-4-13(20)5-7-14/h3-10H,1-2H3,(H,21,24)/b15-9-.
What are the key properties of [4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[1-(4-iodophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 478.24 g/mol, XLogP of 2.69, 4 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] acetate is sourced from PubChem (CID 1049047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).