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

C23H25NO4S — CID 108623908

IUPAC(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1
InChIInChI=1S/C23H25NO4S/c1-2-28-17-11-6-8-15(14-17)21(25)19-20(18-12-7-13-29-18)24(23(27)22(19)26)16-9-4-3-5-10-16/h6-8,11-14,16,20,25H,2-5,9-10H2,1H3/b21-19-
InChIKeyPYVIEDPPLGHTJQ-VZCXRCSSSA-N
MW411.52 g/mol
LogP4.90
Rot. Bonds5

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

(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623908) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623908
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1
InChIInChI=1S/C23H25NO4S/c1-2-28-17-11-6-8-15(14-17)21(25)19-20(18-12-7-13-29-18)24(23(27)22(19)26)16-9-4-3-5-10-16/h6-8,11-14,16,20,25H,2-5,9-10H2,1H3/b21-19-
InChIKeyPYVIEDPPLGHTJQ-VZCXRCSSSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.90
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-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623941
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662650
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623943
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614499
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596537
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108636942

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623908) is (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PYVIEDPPLGHTJQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-2-28-17-11-6-8-15(14-17)21(25)19-20(18-12-7-13-29-18)24(23(27)22(19)26)16-9-4-3-5-10-16/h6-8,11-14,16,20,25H,2-5,9-10H2,1H3/b21-19-.
What are the key properties of (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 411.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).