(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H16ClF2NO4S — CID 108588209

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccs2)ccc1Cl
InChIInChI=1S/C23H16ClF2NO4S/c1-2-31-17-10-12(5-7-14(17)24)21(28)19-20(18-4-3-9-32-18)27(23(30)22(19)29)16-8-6-13(25)11-15(16)26/h3-11,20,28H,2H2,1H3/b21-19-
InChIKeyDFHJPJGGIKJPGN-VZCXRCSSSA-N
MW475.90 g/mol
LogP5.70
Rot. Bonds5

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588209) has the molecular formula C23H16ClF2NO4S and a molecular weight of 475.90 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588209
Molecular FormulaC23H16ClF2NO4S
Molecular Weight475.90 g/mol
Exact Mass475.05
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccs2)ccc1Cl
InChIInChI=1S/C23H16ClF2NO4S/c1-2-31-17-10-12(5-7-14(17)24)21(28)19-20(18-4-3-9-32-18)27(23(30)22(19)29)16-8-6-13(25)11-15(16)26/h3-11,20,28H,2H2,1H3/b21-19-
InChIKeyDFHJPJGGIKJPGN-VZCXRCSSSA-N
XLogP5.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.70
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

(4Z)-1-(2,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588239
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588219
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588243
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601534
(4Z)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587561
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583170
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587252
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588270
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622110

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588209) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccs2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is DFHJPJGGIKJPGN-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H16ClF2NO4S/c1-2-31-17-10-12(5-7-14(17)24)21(28)19-20(18-4-3-9-32-18)27(23(30)22(19)29)16-8-6-13(25)11-15(16)26/h3-11,20,28H,2H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 475.90 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).