4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

C17H12I2N2O3 — CID 2856697

IUPAC4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3cc(I)cc(I)c3O)C2=O)cc1
InChIInChI=1S/C17H12I2N2O3/c1-9-2-4-12(5-3-9)21-17(24)13(16(23)20-21)7-10-6-11(18)8-14(19)15(10)22/h2-8,22H,1H3,(H,20,23)
InChIKeyAPKIJTJGVFIYBB-UHFFFAOYSA-N
MW546.10 g/mol
LogP3.37
Rot. Bonds2

About 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2856697) has the molecular formula C17H12I2N2O3 and a molecular weight of 546.10 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2856697
Molecular FormulaC17H12I2N2O3
Molecular Weight546.10 g/mol
Exact Mass545.89
IUPAC Name4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)C(=Cc3cc(I)cc(I)c3O)C2=O)cc1
InChIInChI=1S/C17H12I2N2O3/c1-9-2-4-12(5-3-9)21-17(24)13(16(23)20-21)7-10-6-11(18)8-14(19)15(10)22/h2-8,22H,1H3,(H,20,23)
InChIKeyAPKIJTJGVFIYBB-UHFFFAOYSA-N
XLogP3.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.10
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6510632
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253882
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 3831762
4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1100170
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253512

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 2856697) is 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)C(=Cc3cc(I)cc(I)c3O)C2=O)cc1.
What is the InChIKey of 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is APKIJTJGVFIYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I2N2O3/c1-9-2-4-12(5-3-9)21-17(24)13(16(23)20-21)7-10-6-11(18)8-14(19)15(10)22/h2-8,22H,1H3,(H,20,23).
What are the key properties of 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 546.10 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2856697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).