[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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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).