(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione

C24H16BrF2NO3 — CID 108639613

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccccc2)ccc1Br
InChIInChI=1S/C24H16BrF2NO3/c1-13-11-15(7-9-17(13)25)22(29)20-21(14-5-3-2-4-6-14)28(24(31)23(20)30)19-10-8-16(26)12-18(19)27/h2-12,21,29H,1H3/b22-20+
InChIKeyQUSLMIZMQUTSCM-LSDHQDQOSA-N
MW484.30 g/mol
LogP5.66
Rot. Bonds3

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639613) has the molecular formula C24H16BrF2NO3 and a molecular weight of 484.30 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108639613
Molecular FormulaC24H16BrF2NO3
Molecular Weight484.30 g/mol
Exact Mass483.03
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccccc2)ccc1Br
InChIInChI=1S/C24H16BrF2NO3/c1-13-11-15(7-9-17(13)25)22(29)20-21(14-5-3-2-4-6-14)28(24(31)23(20)30)19-10-8-16(26)12-18(19)27/h2-12,21,29H,1H3/b22-20+
InChIKeyQUSLMIZMQUTSCM-LSDHQDQOSA-N
XLogP5.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.66
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-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639650
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639652
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605316
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639664
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645042
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630527
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644788
(4E)-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583074
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584783
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642464
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639617
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642209

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione (CID 108639613) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccccc2)ccc1Br.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is QUSLMIZMQUTSCM-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H16BrF2NO3/c1-13-11-15(7-9-17(13)25)22(29)20-21(14-5-3-2-4-6-14)28(24(31)23(20)30)19-10-8-16(26)12-18(19)27/h2-12,21,29H,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 484.30 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).