1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C22H22FNO4 — CID 2890267

IUPAC1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3
InChIKeyUGLDBWLEYXAIPN-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.06
Rot. Bonds6

About 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 2890267) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID2890267
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3
InChIKeyUGLDBWLEYXAIPN-UHFFFAOYSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111
(4E,5S)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98382521
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4E,5S)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375035
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643899
(4Z)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108636257
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
diethyl-[2-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7464582
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 2890267) is 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UGLDBWLEYXAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3.
What are the key properties of 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 383.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2890267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).