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

C17H12Cl2N2O4 — CID 44592329

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1O
InChIInChI=1S/C17H12Cl2N2O4/c1-25-15-5-2-9(7-14(15)22)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8,22H,1H3,(H,20,23)/b11-6+
InChIKeyQEPLVSBEKYUSNE-IZZDOVSWSA-N
MW379.20 g/mol
LogP3.17
Rot. Bonds3

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

(4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 44592329) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID44592329
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1O
InChIInChI=1S/C17H12Cl2N2O4/c1-25-15-5-2-9(7-14(15)22)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8,22H,1H3,(H,20,23)/b11-6+
InChIKeyQEPLVSBEKYUSNE-IZZDOVSWSA-N
XLogP3.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 44592329) is (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1O.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is QEPLVSBEKYUSNE-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-25-15-5-2-9(7-14(15)22)6-11-16(23)20-21(17(11)24)10-3-4-12(18)13(19)8-10/h2-8,22H,1H3,(H,20,23)/b11-6+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 379.20 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 44592329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).