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

C24H27NO4S — CID 108623943

IUPAC(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1
InChIInChI=1S/C24H27NO4S/c1-2-14-29-18-12-10-16(11-13-18)22(26)20-21(19-9-6-15-30-19)25(24(28)23(20)27)17-7-4-3-5-8-17/h6,9-13,15,17,21,26H,2-5,7-8,14H2,1H3/b22-20-
InChIKeyIRQLQVUUBLMCFP-XDOYNYLZSA-N
MW425.55 g/mol
LogP5.29
Rot. Bonds6

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

(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623943) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623943
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1
InChIInChI=1S/C24H27NO4S/c1-2-14-29-18-12-10-16(11-13-18)22(26)20-21(19-9-6-15-30-19)25(24(28)23(20)27)17-7-4-3-5-8-17/h6,9-13,15,17,21,26H,2-5,7-8,14H2,1H3/b22-20-
InChIKeyIRQLQVUUBLMCFP-XDOYNYLZSA-N
XLogP5.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.29
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-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623908
(4Z)-1-cyclohexyl-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656346
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623941
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3406261
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18812061
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621984
ethyl 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691914
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662684
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623904
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595727

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623943) is (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IRQLQVUUBLMCFP-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-2-14-29-18-12-10-16(11-13-18)22(26)20-21(19-9-6-15-30-19)25(24(28)23(20)27)17-7-4-3-5-8-17/h6,9-13,15,17,21,26H,2-5,7-8,14H2,1H3/b22-20-.
What are the key properties of (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 425.55 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).