(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C25H20FNO3 — CID 108638624

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C25H20FNO3/c1-15-8-13-20(14-16(15)2)27-22(17-6-4-3-5-7-17)21(24(29)25(27)30)23(28)18-9-11-19(26)12-10-18/h3-14,22,28H,1-2H3/b23-21+
InChIKeyFJCHVFGGECRIPS-XTQSDGFTSA-N
MW401.44 g/mol
LogP5.07
Rot. Bonds3

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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638624) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638624
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C25H20FNO3/c1-15-8-13-20(14-16(15)2)27-22(17-6-4-3-5-7-17)21(24(29)25(27)30)23(28)18-9-11-19(26)12-10-18/h3-14,22,28H,1-2H3/b23-21+
InChIKeyFJCHVFGGECRIPS-XTQSDGFTSA-N
XLogP5.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.07
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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601118
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577530
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638195
(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98335482
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638130
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654284
(4E)-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601081
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40555889
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638624) is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2)cc1C.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FJCHVFGGECRIPS-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-15-8-13-20(14-16(15)2)27-22(17-6-4-3-5-7-17)21(24(29)25(27)30)23(28)18-9-11-19(26)12-10-18/h3-14,22,28H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 401.44 g/mol, XLogP of 5.07, 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-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).