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

C18H14Cl2N2O4 — CID 44592357

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1
InChIInChI=1S/C18H14Cl2N2O4/c1-25-12-5-10(6-13(9-12)26-2)7-14-17(23)21-22(18(14)24)11-3-4-15(19)16(20)8-11/h3-9H,1-2H3,(H,21,23)/b14-7+
InChIKeyKDDXZFUQNCRZCD-VGOFMYFVSA-N
MW393.23 g/mol
LogP3.47
Rot. Bonds4

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

(4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 44592357) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID44592357
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1
InChIInChI=1S/C18H14Cl2N2O4/c1-25-12-5-10(6-13(9-12)26-2)7-14-17(23)21-22(18(14)24)11-3-4-15(19)16(20)8-11/h3-9H,1-2H3,(H,21,23)/b14-7+
InChIKeyKDDXZFUQNCRZCD-VGOFMYFVSA-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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 44592357) is (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is KDDXZFUQNCRZCD-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-25-12-5-10(6-13(9-12)26-2)7-14-17(23)21-22(18(14)24)11-3-4-15(19)16(20)8-11/h3-9H,1-2H3,(H,21,23)/b14-7+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]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)-1-(3,4-dichlorophenyl)-4-[(3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 44592357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).