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

C22H15F2NO5S — CID 146023712

IUPAC(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)c(O)c2)/C1=C(\O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2NO5S/c23-14-5-3-12(8-15(14)24)20(28)18-19(11-4-6-16(26)17(27)9-11)25(22(30)21(18)29)10-13-2-1-7-31-13/h1-9,19,26-28H,10H2/b20-18+
InChIKeyOHTYYAPBWZLJIV-CZIZESTLSA-N
MW443.43 g/mol
LogP4.06
Rot. Bonds4

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

(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023712) has the molecular formula C22H15F2NO5S and a molecular weight of 443.43 g/mol. Its IUPAC name is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID146023712
Molecular FormulaC22H15F2NO5S
Molecular Weight443.43 g/mol
Exact Mass443.06
IUPAC Name(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)c(O)c2)/C1=C(\O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H15F2NO5S/c23-14-5-3-12(8-15(14)24)20(28)18-19(11-4-6-16(26)17(27)9-11)25(22(30)21(18)29)10-13-2-1-7-31-13/h1-9,19,26-28H,10H2/b20-18+
InChIKeyOHTYYAPBWZLJIV-CZIZESTLSA-N
XLogP4.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023803
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 146024449
(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
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646861
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(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-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023712) is (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccc(O)c(O)c2)/C1=C(\O)c1ccc(F)c(F)c1.
What is the InChIKey of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OHTYYAPBWZLJIV-CZIZESTLSA-N. The full InChI is InChI=1S/C22H15F2NO5S/c23-14-5-3-12(8-15(14)24)20(28)18-19(11-4-6-16(26)17(27)9-11)25(22(30)21(18)29)10-13-2-1-7-31-13/h1-9,19,26-28H,10H2/b20-18+.
What are the key properties of (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 443.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-5-(3,4-dihydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).