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

C23H13F4NO3 — CID 108600782

IUPAC(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H13F4NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H/b21-19+
InChIKeyAUMATOORZQAZDJ-XUTLUUPISA-N
MW427.35 g/mol
LogP4.87
Rot. Bonds3

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

(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108600782) has the molecular formula C23H13F4NO3 and a molecular weight of 427.35 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108600782
Molecular FormulaC23H13F4NO3
Molecular Weight427.35 g/mol
Exact Mass427.08
IUPAC Name(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H13F4NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H/b21-19+
InChIKeyAUMATOORZQAZDJ-XUTLUUPISA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 154071962
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600763
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600787
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638005
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632354
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669058

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108600782) is (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is AUMATOORZQAZDJ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H13F4NO3/c24-14-5-1-12(2-6-14)20-19(21(29)13-3-7-15(25)8-4-13)22(30)23(31)28(20)16-9-10-17(26)18(27)11-16/h1-11,20,29H/b21-19+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 427.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108600782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).