4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

C20H20N2O4 — CID 6440587

IUPAC4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESC/C(=C\CC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O)CO
InChIInChI=1S/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,18,23-24H,12-13H2,1H3/b14-7+
InChIKeyFHKOZNPKKGUUEH-VGOFMYFVSA-N
MW352.39 g/mol
LogP2.63
Rot. Bonds5

About 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (PubChem CID 6440587) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
PubChem CID6440587
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILESC/C(=C\CC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O)CO
InChIInChI=1S/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,18,23-24H,12-13H2,1H3/b14-7+
InChIKeyFHKOZNPKKGUUEH-VGOFMYFVSA-N
XLogP2.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione (CID 6440587) is 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is C/C(=C\CC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O)CO.
What is the InChIKey of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
The InChIKey is FHKOZNPKKGUUEH-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,18,23-24H,12-13H2,1H3/b14-7+.
What are the key properties of 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione?
4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione has a molecular weight of 352.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6440587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).