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

C23H17F2NO3S — CID 108644317

IUPAC(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)ccc1F
InChIInChI=1S/C23H17F2NO3S/c1-13-11-14(8-9-17(13)24)21(27)19-20(16-6-2-3-7-18(16)25)26(23(29)22(19)28)12-15-5-4-10-30-15/h2-11,20,27H,12H2,1H3/b21-19+
InChIKeyBHTFDADTNTUSMA-XUTLUUPISA-N
MW425.46 g/mol
LogP4.96
Rot. Bonds4

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

(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108644317) has the molecular formula C23H17F2NO3S and a molecular weight of 425.46 g/mol. Its IUPAC name is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108644317
Molecular FormulaC23H17F2NO3S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Name(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)ccc1F
InChIInChI=1S/C23H17F2NO3S/c1-13-11-14(8-9-17(13)24)21(27)19-20(16-6-2-3-7-18(16)25)26(23(29)22(19)28)12-15-5-4-10-30-15/h2-11,20,27H,12H2,1H3/b21-19+
InChIKeyBHTFDADTNTUSMA-XUTLUUPISA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.96
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-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644339
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(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-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644303
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644353
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645316
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023731
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650397
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644344
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645760
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644293

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108644317) is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2F)ccc1F.
What is the InChIKey of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BHTFDADTNTUSMA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17F2NO3S/c1-13-11-14(8-9-17(13)24)21(27)19-20(16-6-2-3-7-18(16)25)26(23(29)22(19)28)12-15-5-4-10-30-15/h2-11,20,27H,12H2,1H3/b21-19+.
What are the key properties of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 425.46 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).