(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C24H20FNO3S — CID 108644303

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)c1
InChIInChI=1S/C24H20FNO3S/c1-14-9-10-15(2)18(12-14)22(27)20-21(17-7-3-4-8-19(17)25)26(24(29)23(20)28)13-16-6-5-11-30-16/h3-12,21,27H,13H2,1-2H3/b22-20+
InChIKeyLKRYMJSGZQIICJ-LSDHQDQOSA-N
MW421.49 g/mol
LogP5.13
Rot. Bonds4

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108644303) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108644303
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)c1
InChIInChI=1S/C24H20FNO3S/c1-14-9-10-15(2)18(12-14)22(27)20-21(17-7-3-4-8-19(17)25)26(24(29)23(20)28)13-16-6-5-11-30-16/h3-12,21,27H,13H2,1-2H3/b22-20+
InChIKeyLKRYMJSGZQIICJ-LSDHQDQOSA-N
XLogP5.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.13
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

(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644317
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644293
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644339
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578519
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023731
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644353
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108637670
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651407
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624982
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650353
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624992
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650397

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108644303) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LKRYMJSGZQIICJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-14-9-10-15(2)18(12-14)22(27)20-21(17-7-3-4-8-19(17)25)26(24(29)23(20)28)13-16-6-5-11-30-16/h3-12,21,27H,13H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 421.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).