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

C18H14Cl2N2O4 — CID 1258941

IUPAC(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H14Cl2N2O4/c1-25-15-8-10(7-14(20)16(15)26-2)6-13-17(23)21-22(18(13)24)12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,23)/b13-6+
InChIKeyXLWHQUBIEGQZDT-AWNIVKPZSA-N
MW393.23 g/mol
LogP3.47
Rot. Bonds4

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

(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (PubChem CID 1258941) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
PubChem CID1258941
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H14Cl2N2O4/c1-25-15-8-10(7-14(20)16(15)26-2)6-13-17(23)21-22(18(13)24)12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,23)/b13-6+
InChIKeyXLWHQUBIEGQZDT-AWNIVKPZSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1270544
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 1259739
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 5292760
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1108981
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1048742
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 92947059
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione (CID 1258941) is (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC.
What is the InChIKey of (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
The InChIKey is XLWHQUBIEGQZDT-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-25-15-8-10(7-14(20)16(15)26-2)6-13-17(23)21-22(18(13)24)12-5-3-4-11(19)9-12/h3-9H,1-2H3,(H,21,23)/b13-6+.
What are the key properties of (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione has a molecular weight of 393.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1258941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).