(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C16H10I2N2O3 — CID 6510632

IUPAC(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C16H10I2N2O3/c17-10-6-9(14(21)13(18)8-10)7-12-15(22)19-20(16(12)23)11-4-2-1-3-5-11/h1-8,21H,(H,19,22)/b12-7+
InChIKeyFEXPGQJRONQLMC-KPKJPENVSA-N
MW532.08 g/mol
LogP3.06
Rot. Bonds2

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

(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6510632) has the molecular formula C16H10I2N2O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6510632
Molecular FormulaC16H10I2N2O3
Molecular Weight532.08 g/mol
Exact Mass531.88
IUPAC Name(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C16H10I2N2O3/c17-10-6-9(14(21)13(18)8-10)7-12-15(22)19-20(16(12)23)11-4-2-1-3-5-11/h1-8,21H,(H,19,22)/b12-7+
InChIKeyFEXPGQJRONQLMC-KPKJPENVSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 53.06
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

4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2856697
(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
(4E)-4-[(2,4-dihydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248253
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
(4Z)-4-[(3-iodo-4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551951

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6510632) is (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)cc(I)c1O.
What is the InChIKey of (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is FEXPGQJRONQLMC-KPKJPENVSA-N. The full InChI is InChI=1S/C16H10I2N2O3/c17-10-6-9(14(21)13(18)8-10)7-12-15(22)19-20(16(12)23)11-4-2-1-3-5-11/h1-8,21H,(H,19,22)/b12-7+.
What are the key properties of (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 532.08 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6510632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).