ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate

C21H19IN2O5 — CID 126406061

About ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate

ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate (PubChem CID 126406061) has the molecular formula C21H19IN2O5 and a molecular weight of 506.30 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate
• PubChem CID: 126406061
• Molecular Formula: C21H19IN2O5
• Molecular Weight: 506.30 g/mol
• Exact Mass: 506.03
• IUPAC Name: ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I
• InChI: InChI=1S/C21H19IN2O5/c1-3-28-21(27)13(2)29-18-10-9-14(12-17(18)22)11-16-19(25)23-24(20(16)26)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,25)/b16-11-/t13-/m1/s1
• InChIKey: YYQYKGVINZLWOM-YYTPVVGHSA-N
• XLogP: 3.08
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.30
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate (CID 126406061) is ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I.

What is the InChIKey of ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate?

The InChIKey is YYQYKGVINZLWOM-YYTPVVGHSA-N. The full InChI is InChI=1S/C21H19IN2O5/c1-3-28-21(27)13(2)29-18-10-9-14(12-17(18)22)11-16-19(25)23-24(20(16)26)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,25)/b16-11-/t13-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate?

ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate has a molecular weight of 506.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126406061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).