(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

C17H12Cl2N2O3 — CID 44592293

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H12Cl2N2O3/c1-24-15-5-3-2-4-10(15)8-12-16(22)20-21(17(12)23)11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H,20,22)/b12-8+
InChIKeyRNHWGLKUBJKYDH-XYOKQWHBSA-N
MW363.20 g/mol
LogP3.46
Rot. Bonds3

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

(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 44592293) has the molecular formula C17H12Cl2N2O3 and a molecular weight of 363.20 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID44592293
Molecular FormulaC17H12Cl2N2O3
Molecular Weight363.20 g/mol
Exact Mass362.02
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H12Cl2N2O3/c1-24-15-5-3-2-4-10(15)8-12-16(22)20-21(17(12)23)11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H,20,22)/b12-8+
InChIKeyRNHWGLKUBJKYDH-XYOKQWHBSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.46
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

4-(3-(Benzyloxy)benzylidene)-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 1075248
(4Z)-4-(3-methoxybenzylidene)-1-phenylpyrazolidine-3,5-dione
CID 12655547
(4E)-1-(3,4-dichlorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)pyrazolidine-3,5-dione
CID 1104467
1-(3,4-Dichlorophenyl)-4-(4-hydroxybenzylidene)pyrazolidine-3,5-dione
CID 726514
(4E)-4-{2-[(2-chloro-6-fluorobenzyl)oxy]benzylidene}-5-hydroxy-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1630385
4-[4-(Benzyloxy)benzylidene]-1-(3-chloro-4-methylphenyl)-3,5-pyrazolidinedione
CID 1723871
(2E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
N-(3,4-dichlorophenyl)-3-[2-(2-methoxybenzylidene)hydrazino]-3-oxopropanamide
CID 6876972
1-(4-Fluorophenyl)-4-(2-methoxybenzylidene)pyrazolidine-3,5-dione
CID 705248
(4E)-1-(3,4-dichlorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1270516
1-(3,4-Dichlorophenyl)-4-(3,4-dimethoxybenzylidene)pyrazolidine-3,5-dione
CID 1350361
(4Z)-4-[2-(benzyloxy)-5-chlorobenzylidene]-1-phenylpyrazolidine-3,5-dione
CID 1927544

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 44592293) is (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1ccccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is RNHWGLKUBJKYDH-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3/c1-24-15-5-3-2-4-10(15)8-12-16(22)20-21(17(12)23)11-6-7-13(18)14(19)9-11/h2-9H,1H3,(H,20,22)/b12-8+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 363.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 44592293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).