(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

C25H18F3NO4 — CID 108600787

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18F3NO4/c1-2-33-18-10-5-15(6-11-18)23(30)21-22(14-3-7-16(26)8-4-14)29(25(32)24(21)31)17-9-12-19(27)20(28)13-17/h3-13,22,30H,2H2,1H3/b23-21+
InChIKeyDTKCDCFEYVDQJQ-XTQSDGFTSA-N
MW453.42 g/mol
LogP5.13
Rot. Bonds5

About (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108600787) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108600787
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18F3NO4/c1-2-33-18-10-5-15(6-11-18)23(30)21-22(14-3-7-16(26)8-4-14)29(25(32)24(21)31)17-9-12-19(27)20(28)13-17/h3-13,22,30H,2H2,1H3/b23-21+
InChIKeyDTKCDCFEYVDQJQ-XTQSDGFTSA-N
XLogP5.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
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)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108674804
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632366
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600782
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600763
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674767
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674753
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625323

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108600787) is (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is DTKCDCFEYVDQJQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-2-33-18-10-5-15(6-11-18)23(30)21-22(14-3-7-16(26)8-4-14)29(25(32)24(21)31)17-9-12-19(27)20(28)13-17/h3-13,22,30H,2H2,1H3/b23-21+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 453.42 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108600787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).