(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H23NO5S — CID 108622387

IUPAC(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C25H23NO5S/c1-4-15-7-9-16(10-8-15)26-22(20-6-5-13-32-20)21(24(28)25(26)29)23(27)18-14-17(30-2)11-12-19(18)31-3/h5-14,22,27H,4H2,1-3H3/b23-21-
InChIKeyZKRGWOKNHHVMGH-LNVKXUELSA-N
MW449.53 g/mol
LogP4.95
Rot. Bonds6

About (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622387) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622387
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3OC)C2c2cccs2)cc1
InChIInChI=1S/C25H23NO5S/c1-4-15-7-9-16(10-8-15)26-22(20-6-5-13-32-20)21(24(28)25(26)29)23(27)18-14-17(30-2)11-12-19(18)31-3/h5-14,22,27H,4H2,1-3H3/b23-21-
InChIKeyZKRGWOKNHHVMGH-LNVKXUELSA-N
XLogP4.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.95
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)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578942
(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671640
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622450
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587588
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622404
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721807

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622387) is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(OC)ccc3OC)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZKRGWOKNHHVMGH-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-15-7-9-16(10-8-15)26-22(20-6-5-13-32-20)21(24(28)25(26)29)23(27)18-14-17(30-2)11-12-19(18)31-3/h5-14,22,27H,4H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 449.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).