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

C18H16N2O5 — CID 44591836

IUPAC(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
SMILESCOc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-24-13-6-4-12(5-7-13)20-18(23)14(17(22)19-20)9-11-3-8-15(21)16(10-11)25-2/h3-10,21H,1-2H3,(H,19,22)/b14-9+
InChIKeyJEQRNAXGVJCWQV-NTEUORMPSA-N
MW340.34 g/mol
LogP1.87
Rot. Bonds4

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

(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione (PubChem CID 44591836) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
PubChem CID44591836
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione
SMILESCOc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C18H16N2O5/c1-24-13-6-4-12(5-7-13)20-18(23)14(17(22)19-20)9-11-3-8-15(21)16(10-11)25-2/h3-10,21H,1-2H3,(H,19,22)/b14-9+
InChIKeyJEQRNAXGVJCWQV-NTEUORMPSA-N
XLogP1.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione (CID 44591836) is (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione is COc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1.
What is the InChIKey of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione?
The InChIKey is JEQRNAXGVJCWQV-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-13-6-4-12(5-7-13)20-18(23)14(17(22)19-20)9-11-3-8-15(21)16(10-11)25-2/h3-10,21H,1-2H3,(H,19,22)/b14-9+.
What are the key properties of (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione has a molecular weight of 340.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 44591836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).