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

C18H15ClN2O3 — CID 832164

IUPAC(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H15ClN2O3/c1-2-24-16-9-4-3-6-12(16)10-15-17(22)20-21(18(15)23)14-8-5-7-13(19)11-14/h3-11H,2H2,1H3,(H,20,22)/b15-10+
InChIKeyZCFDUTNUSDZTEX-XNTDXEJSSA-N
MW342.78 g/mol
LogP3.20
Rot. Bonds4

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

(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 832164) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID832164
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H15ClN2O3/c1-2-24-16-9-4-3-6-12(16)10-15-17(22)20-21(18(15)23)14-8-5-7-13(19)11-14/h3-11H,2H2,1H3,(H,20,22)/b15-10+
InChIKeyZCFDUTNUSDZTEX-XNTDXEJSSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
1-(3,4-dichlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5212772
4-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3962302
3-(3-chlorophenyl)-5-[(2-ethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4038187
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 832164) is (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione is CCOc1ccccc1/C=C1\C(=O)NN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ZCFDUTNUSDZTEX-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-2-24-16-9-4-3-6-12(16)10-15-17(22)20-21(18(15)23)14-8-5-7-13(19)11-14/h3-11H,2H2,1H3,(H,20,22)/b15-10+.
What are the key properties of (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 342.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 832164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).