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

C24H20F2N2O3S — CID 146023803

IUPAC(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-27(2)16-8-5-14(6-9-16)21-20(22(29)15-7-10-18(25)19(26)12-15)23(30)24(31)28(21)13-17-4-3-11-32-17/h3-12,21,29H,13H2,1-2H3/b22-20+
InChIKeyCNEZVUGVPLNEIH-LSDHQDQOSA-N
MW454.50 g/mol
LogP4.71
Rot. Bonds5

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

(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023803) has the molecular formula C24H20F2N2O3S and a molecular weight of 454.50 g/mol. Its IUPAC name is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID146023803
Molecular FormulaC24H20F2N2O3S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-27(2)16-8-5-14(6-9-16)21-20(22(29)15-7-10-18(25)19(26)12-15)23(30)24(31)28(21)13-17-4-3-11-32-17/h3-12,21,29H,13H2,1-2H3/b22-20+
InChIKeyCNEZVUGVPLNEIH-LSDHQDQOSA-N
XLogP4.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.71
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)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023802
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023712
(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599835
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108641831
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 146024449
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023692
(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)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023689
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599823
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023803) is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(\O)c3ccc(F)c(F)c3)C(=O)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CNEZVUGVPLNEIH-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H20F2N2O3S/c1-27(2)16-8-5-14(6-9-16)21-20(22(29)15-7-10-18(25)19(26)12-15)23(30)24(31)28(21)13-17-4-3-11-32-17/h3-12,21,29H,13H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 454.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).