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

C26H24FNO4S — CID 108588588

IUPAC(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccs2)cc1
InChIInChI=1S/C26H24FNO4S/c1-2-15-32-20-11-7-18(8-12-20)24(29)22-23(21-4-3-16-33-21)28(26(31)25(22)30)14-13-17-5-9-19(27)10-6-17/h3-12,16,23,29H,2,13-15H2,1H3/b24-22-
InChIKeyFZGZPHBGVKGPKM-GYHWCHFESA-N
MW465.55 g/mol
LogP5.34
Rot. Bonds8

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588588) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588588
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccs2)cc1
InChIInChI=1S/C26H24FNO4S/c1-2-15-32-20-11-7-18(8-12-20)24(29)22-23(21-4-3-16-33-21)28(26(31)25(22)30)14-13-17-5-9-19(27)10-6-17/h3-12,16,23,29H,2,13-15H2,1H3/b24-22-
InChIKeyFZGZPHBGVKGPKM-GYHWCHFESA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.34
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-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3406261
(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
(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
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40927139
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108643416
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1236803
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588588) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is FZGZPHBGVKGPKM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-2-15-32-20-11-7-18(8-12-20)24(29)22-23(21-4-3-16-33-21)28(26(31)25(22)30)14-13-17-5-9-19(27)10-6-17/h3-12,16,23,29H,2,13-15H2,1H3/b24-22-.
What are the key properties of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 465.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).