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

C24H21FN2O3S — CID 146023802

IUPAC(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H21FN2O3S/c1-26(2)18-11-7-15(8-12-18)21-20(22(28)16-5-9-17(25)10-6-16)23(29)24(30)27(21)14-19-4-3-13-31-19/h3-13,21,28H,14H2,1-2H3/b22-20+
InChIKeyXAOKCHPZSPVUBE-LSDHQDQOSA-N
MW436.51 g/mol
LogP4.58
Rot. Bonds5

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

(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023802) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID146023802
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H21FN2O3S/c1-26(2)18-11-7-15(8-12-18)21-20(22(28)16-5-9-17(25)10-6-16)23(29)24(30)27(21)14-19-4-3-13-31-19/h3-13,21,28H,14H2,1-2H3/b22-20+
InChIKeyXAOKCHPZSPVUBE-LSDHQDQOSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023803
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641829
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023671
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641831
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690382
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641860
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108615551
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652899
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599835
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616126

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023802) is (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XAOKCHPZSPVUBE-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-26(2)18-11-7-15(8-12-18)21-20(22(28)16-5-9-17(25)10-6-16)23(29)24(30)27(21)14-19-4-3-13-31-19/h3-13,21,28H,14H2,1-2H3/b22-20+.
What are the key properties of (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 436.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).