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

C24H21NO4S — CID 108622993

IUPAC(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)c1
InChIInChI=1S/C24H21NO4S/c1-3-29-18-7-4-6-16(14-18)22(26)20-21(19-8-5-13-30-19)25(24(28)23(20)27)17-11-9-15(2)10-12-17/h4-14,21,26H,3H2,1-2H3/b22-20-
InChIKeyUIOQPXHIGBVOAS-XDOYNYLZSA-N
MW419.50 g/mol
LogP5.08
Rot. Bonds5

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

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622993) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622993
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)c1
InChIInChI=1S/C24H21NO4S/c1-3-29-18-7-4-6-16(14-18)22(26)20-21(19-8-5-13-30-19)25(24(28)23(20)27)17-11-9-15(2)10-12-17/h4-14,21,26H,3H2,1-2H3/b22-20-
InChIKeyUIOQPXHIGBVOAS-XDOYNYLZSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.08
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

4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623341
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
2-methylpropyl 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722082
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577762
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623030
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586956

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622993) is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UIOQPXHIGBVOAS-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-3-29-18-7-4-6-16(14-18)22(26)20-21(19-8-5-13-30-19)25(24(28)23(20)27)17-11-9-15(2)10-12-17/h4-14,21,26H,3H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 419.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).