4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H25NO4S — CID 3406261

IUPAC4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C26H25NO4S/c1-2-16-31-20-12-10-19(11-13-20)24(28)22-23(21-9-6-17-32-21)27(26(30)25(22)29)15-14-18-7-4-3-5-8-18/h3-13,17,23,28H,2,14-16H2,1H3
InChIKeyHAZIZZJBZWPYAJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.20
Rot. Bonds8

About 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3406261) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID3406261
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C26H25NO4S/c1-2-16-31-20-12-10-19(11-13-20)24(28)22-23(21-9-6-17-32-21)27(26(30)25(22)29)15-14-18-7-4-3-5-8-18/h3-13,17,23,28H,2,14-16H2,1H3
InChIKeyHAZIZZJBZWPYAJ-UHFFFAOYSA-N
XLogP5.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.20
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-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588588
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621984
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18812061
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40927139
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44657516
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692166
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621822
(4Z)-1-butyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624188
(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 27314576
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3406261) is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccs2)cc1.
What is the InChIKey of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is HAZIZZJBZWPYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-2-16-31-20-12-10-19(11-13-20)24(28)22-23(21-9-6-17-32-21)27(26(30)25(22)29)15-14-18-7-4-3-5-8-18/h3-13,17,23,28H,2,14-16H2,1H3.
What are the key properties of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 447.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3406261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).