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

C23H17Cl2NO4S — CID 108587681

IUPAC(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccs2)c1
InChIInChI=1S/C23H17Cl2NO4S/c1-2-30-15-9-10-17(25)16(12-15)21(27)19-20(18-4-3-11-31-18)26(23(29)22(19)28)14-7-5-13(24)6-8-14/h3-12,20,27H,2H2,1H3/b21-19-
InChIKeyPFAPNYWMGOLIJA-VZCXRCSSSA-N
MW474.37 g/mol
LogP6.08
Rot. Bonds5

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

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587681) has the molecular formula C23H17Cl2NO4S and a molecular weight of 474.37 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587681
Molecular FormulaC23H17Cl2NO4S
Molecular Weight474.37 g/mol
Exact Mass473.03
IUPAC Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccs2)c1
InChIInChI=1S/C23H17Cl2NO4S/c1-2-30-15-9-10-17(25)16(12-15)21(27)19-20(18-4-3-11-31-18)26(23(29)22(19)28)14-7-5-13(24)6-8-14/h3-12,20,27H,2H2,1H3/b21-19-
InChIKeyPFAPNYWMGOLIJA-VZCXRCSSSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 56.08
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

4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671722
propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721906
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678587
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599803
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587670

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587681) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PFAPNYWMGOLIJA-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H17Cl2NO4S/c1-2-30-15-9-10-17(25)16(12-15)21(27)19-20(18-4-3-11-31-18)26(23(29)22(19)28)14-7-5-13(24)6-8-14/h3-12,20,27H,2H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 474.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).