(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

C16H10Cl2N2O3 — CID 2250701

IUPAC(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H10Cl2N2O3/c17-10-2-1-3-12(8-10)20-16(23)13(15(22)19-20)7-9-6-11(18)4-5-14(9)21/h1-8,21H,(H,19,22)/b13-7+
InChIKeyVEVOKWHOABPPCT-NTUHNPAUSA-N
MW349.17 g/mol
LogP3.16
Rot. Bonds2

About (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione

(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 2250701) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID2250701
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H10Cl2N2O3/c17-10-2-1-3-12(8-10)20-16(23)13(15(22)19-20)7-9-6-11(18)4-5-14(9)21/h1-8,21H,(H,19,22)/b13-7+
InChIKeyVEVOKWHOABPPCT-NTUHNPAUSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-1-(3-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1368729
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1367919
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
2-[(E)-[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-4-nitrophenolate
CID 6966519
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126100759
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 2250701) is (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)ccc1O.
What is the InChIKey of (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is VEVOKWHOABPPCT-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c17-10-2-1-3-12(8-10)20-16(23)13(15(22)19-20)7-9-6-11(18)4-5-14(9)21/h1-8,21H,(H,19,22)/b13-7+.
What are the key properties of (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 349.17 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2250701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).