(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C23H15F4NO4 — CID 108607944

IUPAC(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccco2)ccc1F
InChIInChI=1S/C23H15F4NO4/c1-12-11-13(4-9-16(12)24)20(29)18-19(17-3-2-10-32-17)28(22(31)21(18)30)15-7-5-14(6-8-15)23(25,26)27/h2-11,19,29H,1H3/b20-18-
InChIKeyGWXJLJCSBIVMTE-ZZEZOPTASA-N
MW445.37 g/mol
LogP5.37
Rot. Bonds3

About (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108607944) has the molecular formula C23H15F4NO4 and a molecular weight of 445.37 g/mol. Its IUPAC name is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108607944
Molecular FormulaC23H15F4NO4
Molecular Weight445.37 g/mol
Exact Mass445.09
IUPAC Name(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccco2)ccc1F
InChIInChI=1S/C23H15F4NO4/c1-12-11-13(4-9-16(12)24)20(29)18-19(17-3-2-10-32-17)28(22(31)21(18)30)15-7-5-14(6-8-15)23(25,26)27/h2-11,19,29H,1H3/b20-18-
InChIKeyGWXJLJCSBIVMTE-ZZEZOPTASA-N
XLogP5.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.37
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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607970
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606900
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606902
(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606924
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652794
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654284
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-1-(4-tert-butylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108606926
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653608
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653614

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108607944) is (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccco2)ccc1F.
What is the InChIKey of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is GWXJLJCSBIVMTE-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H15F4NO4/c1-12-11-13(4-9-16(12)24)20(29)18-19(17-3-2-10-32-17)28(22(31)21(18)30)15-7-5-14(6-8-15)23(25,26)27/h2-11,19,29H,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 445.37 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108607944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).