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

C25H18Cl2FNO5 — CID 108680592

IUPAC(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2F)cc1OC
InChIInChI=1S/C25H18Cl2FNO5/c1-33-19-8-7-13(9-20(19)34-2)23(30)21-22(17-5-3-4-6-18(17)28)29(25(32)24(21)31)16-11-14(26)10-15(27)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyNRGIYMMYBIUUSA-XTQSDGFTSA-N
MW502.33 g/mol
LogP5.78
Rot. Bonds5

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

(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108680592) has the molecular formula C25H18Cl2FNO5 and a molecular weight of 502.33 g/mol. Its IUPAC name is (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108680592
Molecular FormulaC25H18Cl2FNO5
Molecular Weight502.33 g/mol
Exact Mass501.05
IUPAC Name(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2F)cc1OC
InChIInChI=1S/C25H18Cl2FNO5/c1-33-19-8-7-13(9-20(19)34-2)23(30)21-22(17-5-3-4-6-18(17)28)29(25(32)24(21)31)16-11-14(26)10-15(27)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyNRGIYMMYBIUUSA-XTQSDGFTSA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 55.78
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]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680566
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
(4E)-1-(3,5-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680650
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680678
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680590
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41021964
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680625

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108680592) is (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccccc2F)cc1OC.
What is the InChIKey of (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is NRGIYMMYBIUUSA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18Cl2FNO5/c1-33-19-8-7-13(9-20(19)34-2)23(30)21-22(17-5-3-4-6-18(17)28)29(25(32)24(21)31)16-11-14(26)10-15(27)12-16/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 502.33 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).