(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H25NO4S — CID 108624398

IUPAC(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2cc(C)ccc2OC)C1c1cccs1
InChIInChI=1S/C22H25NO4S/c1-4-5-6-11-23-19(17-8-7-12-28-17)18(21(25)22(23)26)20(24)15-13-14(2)9-10-16(15)27-3/h7-10,12-13,19,24H,4-6,11H2,1-3H3/b20-18-
InChIKeyZSAITHQJEVYEBG-ZZEZOPTASA-N
MW399.51 g/mol
LogP4.68
Rot. Bonds7

About (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624398) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624398
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2cc(C)ccc2OC)C1c1cccs1
InChIInChI=1S/C22H25NO4S/c1-4-5-6-11-23-19(17-8-7-12-28-17)18(21(25)22(23)26)20(24)15-13-14(2)9-10-16(15)27-3/h7-10,12-13,19,24H,4-6,11H2,1-3H3/b20-18-
InChIKeyZSAITHQJEVYEBG-ZZEZOPTASA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4Z)-1-butyl-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624256
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624235
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624424
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660711
(4Z)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624343
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623980

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624398) is (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2cc(C)ccc2OC)C1c1cccs1.
What is the InChIKey of (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZSAITHQJEVYEBG-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-5-6-11-23-19(17-8-7-12-28-17)18(21(25)22(23)26)20(24)15-13-14(2)9-10-16(15)27-3/h7-10,12-13,19,24H,4-6,11H2,1-3H3/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 399.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).