(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H23NO4S — CID 108624310

IUPAC(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C21H23NO4S/c1-4-11-22-18(16-6-5-12-27-16)17(20(24)21(22)25)19(23)14-7-9-15(10-8-14)26-13(2)3/h5-10,12-13,18,23H,4,11H2,1-3H3/b19-17-
InChIKeyUTYIZNJMIAFOTF-ZPHPHTNESA-N
MW385.49 g/mol
LogP4.37
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624310) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624310
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C21H23NO4S/c1-4-11-22-18(16-6-5-12-27-16)17(20(24)21(22)25)19(23)14-7-9-15(10-8-14)26-13(2)3/h5-10,12-13,18,23H,4,11H2,1-3H3/b19-17-
InChIKeyUTYIZNJMIAFOTF-ZPHPHTNESA-N
XLogP4.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.37
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-butyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624226
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624546
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2918589
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1324809
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621984
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623704
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588504
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624292
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621378
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624538
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3406261

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624310) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1cccs1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UTYIZNJMIAFOTF-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-11-22-18(16-6-5-12-27-16)17(20(24)21(22)25)19(23)14-7-9-15(10-8-14)26-13(2)3/h5-10,12-13,18,23H,4,11H2,1-3H3/b19-17-.
What are the key properties of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 385.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).