4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione

C25H20N2O3 — CID 3087374

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESC=CCc1cccc(C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)c1O
InChIInChI=1S/C25H20N2O3/c1-2-10-18-11-9-12-19(23(18)28)17-22-24(29)26(20-13-5-3-6-14-20)27(25(22)30)21-15-7-4-8-16-21/h2-9,11-17,28H,1,10H2
InChIKeyYBPUDATUTTXPLP-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.50
Rot. Bonds5

About 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione

4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 3087374) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID3087374
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESC=CCc1cccc(C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)c1O
InChIInChI=1S/C25H20N2O3/c1-2-10-18-11-9-12-19(23(18)28)17-22-24(29)26(20-13-5-3-6-14-20)27(25(22)30)21-15-7-4-8-16-21/h2-9,11-17,28H,1,10H2
InChIKeyYBPUDATUTTXPLP-UHFFFAOYSA-N
XLogP4.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.50
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': 'isolated_alkene', '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 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione (CID 3087374) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione is C=CCc1cccc(C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is YBPUDATUTTXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-2-10-18-11-9-12-19(23(18)28)17-22-24(29)26(20-13-5-3-6-14-20)27(25(22)30)21-15-7-4-8-16-21/h2-9,11-17,28H,1,10H2.
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 396.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3087374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).