(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C25H19ClFNO5 — CID 108578585

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1OC
InChIInChI=1S/C25H19ClFNO5/c1-32-19-9-4-3-8-17(19)22-21(23(29)18-12-14(26)10-11-20(18)33-2)24(30)25(31)28(22)16-7-5-6-15(27)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyHYNQMXWVPHXUIL-XTQSDGFTSA-N
MW467.88 g/mol
LogP5.12
Rot. Bonds5

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578585) has the molecular formula C25H19ClFNO5 and a molecular weight of 467.88 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108578585
Molecular FormulaC25H19ClFNO5
Molecular Weight467.88 g/mol
Exact Mass467.09
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1OC
InChIInChI=1S/C25H19ClFNO5/c1-32-19-9-4-3-8-17(19)22-21(23(29)18-12-14(26)10-11-20(18)33-2)24(30)25(31)28(22)16-7-5-6-15(27)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyHYNQMXWVPHXUIL-XTQSDGFTSA-N
XLogP5.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.12
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711688
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578612
(4E)-1-(3,5-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680650
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680566
(4E)-1-(3,4-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579183
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606074
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582714
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602883
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584539

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578585) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1OC.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HYNQMXWVPHXUIL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO5/c1-32-19-9-4-3-8-17(19)22-21(23(29)18-12-14(26)10-11-20(18)33-2)24(30)25(31)28(22)16-7-5-6-15(27)13-16/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).