(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H25NO5S — CID 108623573

IUPAC(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccs2)cc1C
InChIInChI=1S/C23H25NO5S/c1-13-11-17(28-3)14(2)10-16(13)21(25)19-20(18-7-5-9-30-18)24(23(27)22(19)26)12-15-6-4-8-29-15/h5,7,9-11,15,20,25H,4,6,8,12H2,1-3H3/b21-19-
InChIKeyFDHJMGXJTZSRRI-VZCXRCSSSA-N
MW427.52 g/mol
LogP3.97
Rot. Bonds5

About (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623573) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623573
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccs2)cc1C
InChIInChI=1S/C23H25NO5S/c1-13-11-17(28-3)14(2)10-16(13)21(25)19-20(18-7-5-9-30-18)24(23(27)22(19)26)12-15-6-4-8-29-15/h5,7,9-11,15,20,25H,4,6,8,12H2,1-3H3/b21-19-
InChIKeyFDHJMGXJTZSRRI-VZCXRCSSSA-N
XLogP3.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.97
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'}

Analyze (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623559
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613377
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600208
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623527
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945434
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108612294
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655900
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621874
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600143
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6995314

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623573) is (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2cccs2)cc1C.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is FDHJMGXJTZSRRI-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-13-11-17(28-3)14(2)10-16(13)21(25)19-20(18-7-5-9-30-18)24(23(27)22(19)26)12-15-6-4-8-29-15/h5,7,9-11,15,20,25H,4,6,8,12H2,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 427.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).