(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C28H24F3NO5 — CID 108699433

IUPAC(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H24F3NO5/c1-3-14-37-21-12-10-17(11-13-21)25(33)23-24(18-6-4-9-22(15-18)36-2)32(27(35)26(23)34)20-8-5-7-19(16-20)28(29,30)31/h4-13,15-16,24,33H,3,14H2,1-2H3/b25-23+
InChIKeyAADYFUTYMRXTTH-WJTDDFOZSA-N
MW511.50 g/mol
LogP6.13
Rot. Bonds7

About (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108699433) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108699433
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H24F3NO5/c1-3-14-37-21-12-10-17(11-13-21)25(33)23-24(18-6-4-9-22(15-18)36-2)32(27(35)26(23)34)20-8-5-7-19(16-20)28(29,30)31/h4-13,15-16,24,33H,3,14H2,1-2H3/b25-23+
InChIKeyAADYFUTYMRXTTH-WJTDDFOZSA-N
XLogP6.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
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)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688852
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666202
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698614
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699430
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675125
(4E)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682260
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666194
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688847
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666201
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3321851

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108699433) is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is AADYFUTYMRXTTH-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-3-14-37-21-12-10-17(11-13-21)25(33)23-24(18-6-4-9-22(15-18)36-2)32(27(35)26(23)34)20-8-5-7-19(16-20)28(29,30)31/h4-13,15-16,24,33H,3,14H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 511.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).