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

C25H19BrFNO3 — CID 108601118

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H19BrFNO3/c1-14-3-12-20(13-15(14)2)28-22(16-6-10-19(27)11-7-16)21(24(30)25(28)31)23(29)17-4-8-18(26)9-5-17/h3-13,22,29H,1-2H3/b23-21+
InChIKeyAFHXDQVCWKBGPI-XTQSDGFTSA-N
MW480.33 g/mol
LogP5.83
Rot. Bonds3

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108601118) has the molecular formula C25H19BrFNO3 and a molecular weight of 480.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108601118
Molecular FormulaC25H19BrFNO3
Molecular Weight480.33 g/mol
Exact Mass479.05
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccc(F)cc2)cc1C
InChIInChI=1S/C25H19BrFNO3/c1-14-3-12-20(13-15(14)2)28-22(16-6-10-19(27)11-7-16)21(24(30)25(28)31)23(29)17-4-8-18(26)9-5-17/h3-13,22,29H,1-2H3/b23-21+
InChIKeyAFHXDQVCWKBGPI-XTQSDGFTSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 55.83
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)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638624
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577530
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108680080
(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98335482
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600782
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 4051380
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642464
(4E)-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601151
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718807

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108601118) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccc(F)cc2)cc1C.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is AFHXDQVCWKBGPI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19BrFNO3/c1-14-3-12-20(13-15(14)2)28-22(16-6-10-19(27)11-7-16)21(24(30)25(28)31)23(29)17-4-8-18(26)9-5-17/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 480.33 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).