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

C23H18ClNO3S — CID 108622405

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C23H18ClNO3S/c1-2-14-8-10-17(11-9-14)25-20(18-7-4-12-29-18)19(22(27)23(25)28)21(26)15-5-3-6-16(24)13-15/h3-13,20,26H,2H2,1H3/b21-19-
InChIKeyVTHHBGVNWSRYON-VZCXRCSSSA-N
MW423.92 g/mol
LogP5.59
Rot. Bonds4

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622405) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622405
Molecular FormulaC23H18ClNO3S
Molecular Weight423.92 g/mol
Exact Mass423.07
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C23H18ClNO3S/c1-2-14-8-10-17(11-9-14)25-20(18-7-4-12-29-18)19(22(27)23(25)28)21(26)15-5-3-6-16(24)13-15/h3-13,20,26H,2H2,1H3/b21-19-
InChIKeyVTHHBGVNWSRYON-VZCXRCSSSA-N
XLogP5.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622666
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587954
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622404
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622450
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587269
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588313

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622405) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is VTHHBGVNWSRYON-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18ClNO3S/c1-2-14-8-10-17(11-9-14)25-20(18-7-4-12-29-18)19(22(27)23(25)28)21(26)15-5-3-6-16(24)13-15/h3-13,20,26H,2H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 423.92 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).