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

C25H22ClNO5S — CID 108588464

IUPAC(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2cccs2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-17-9-10-19(26)18(13-17)23(28)21-22(20-8-5-11-33-20)27(25(30)24(21)29)14-15-6-4-7-16(12-15)31-2/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyOHNBFWQUYGYFPS-LNVKXUELSA-N
MW483.97 g/mol
LogP5.43
Rot. Bonds7

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

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588464) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588464
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2cccs2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-32-17-9-10-19(26)18(13-17)23(28)21-22(20-8-5-11-33-20)27(25(30)24(21)29)14-15-6-4-7-16(12-15)31-2/h4-13,22,28H,3,14H2,1-2H3/b23-21-
InChIKeyOHNBFWQUYGYFPS-LNVKXUELSA-N
XLogP5.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691997
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699657
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588504
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699831
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689503
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594115
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692047
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694775
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578510
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588386
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1082470

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588464) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is OHNBFWQUYGYFPS-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-3-32-17-9-10-19(26)18(13-17)23(28)21-22(20-8-5-11-33-20)27(25(30)24(21)29)14-15-6-4-7-16(12-15)31-2/h4-13,22,28H,3,14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 483.97 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).