(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H22FNO5 — CID 108642337

IUPAC(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO5/c1-2-15-33-19-13-9-17(10-14-19)24(30)22-23(16-7-11-18(27)12-8-16)28(26(32)25(22)31)20-5-3-4-6-21(20)29/h3-14,23,29-30H,2,15H2,1H3/b24-22+
InChIKeyWTXIEHJHUVDOOC-ZNTNEXAZSA-N
MW447.46 g/mol
LogP4.95
Rot. Bonds6

About (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108642337) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108642337
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO5/c1-2-15-33-19-13-9-17(10-14-19)24(30)22-23(16-7-11-18(27)12-8-16)28(26(32)25(22)31)20-5-3-4-6-21(20)29/h3-14,23,29-30H,2,15H2,1H3/b24-22+
InChIKeyWTXIEHJHUVDOOC-ZNTNEXAZSA-N
XLogP4.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601218
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597676
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643416
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645082
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616905
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98344967
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632796
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108642337) is (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is WTXIEHJHUVDOOC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-2-15-33-19-13-9-17(10-14-19)24(30)22-23(16-7-11-18(27)12-8-16)28(26(32)25(22)31)20-5-3-4-6-21(20)29/h3-14,23,29-30H,2,15H2,1H3/b24-22+.
What are the key properties of (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 447.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108642337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).