(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H31NO4S — CID 108623904

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-26(2,3)18-15-16(12-13-19(18)31-4)23(28)21-22(20-11-8-14-32-20)27(25(30)24(21)29)17-9-6-5-7-10-17/h8,11-15,17,22,28H,5-7,9-10H2,1-4H3/b23-21-
InChIKeyIBLXJTWCHAEMMZ-LNVKXUELSA-N
MW453.60 g/mol
LogP5.81
Rot. Bonds4

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623904) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623904
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C26H31NO4S/c1-26(2,3)18-15-16(12-13-19(18)31-4)23(28)21-22(20-11-8-14-32-20)27(25(30)24(21)29)17-9-6-5-7-10-17/h8,11-15,17,22,28H,5-7,9-10H2,1-4H3/b23-21-
InChIKeyIBLXJTWCHAEMMZ-LNVKXUELSA-N
XLogP5.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.81
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'}

Analyze (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-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)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623941
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657011
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646043
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624580
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624608
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624603
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621945
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587853
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623908
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624600
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587418

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623904) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IBLXJTWCHAEMMZ-LNVKXUELSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-26(2,3)18-15-16(12-13-19(18)31-4)23(28)21-22(20-11-8-14-32-20)27(25(30)24(21)29)17-9-6-5-7-10-17/h8,11-15,17,22,28H,5-7,9-10H2,1-4H3/b23-21-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 453.60 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).