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

C25H19BrFNO3 — CID 108645042

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)ccc1Br
InChIInChI=1S/C25H19BrFNO3/c1-14-7-3-6-10-20(14)28-22(17-8-4-5-9-19(17)27)21(24(30)25(28)31)23(29)16-11-12-18(26)15(2)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyKTSRMEVJLYUPGF-XTQSDGFTSA-N
MW480.33 g/mol
LogP5.83
Rot. Bonds3

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108645042) has the molecular formula C25H19BrFNO3 and a molecular weight of 480.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108645042
Molecular FormulaC25H19BrFNO3
Molecular Weight480.33 g/mol
Exact Mass479.05
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)ccc1Br
InChIInChI=1S/C25H19BrFNO3/c1-14-7-3-6-10-20(14)28-22(17-8-4-5-9-19(17)27)21(24(30)25(28)31)23(29)16-11-12-18(26)15(2)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyKTSRMEVJLYUPGF-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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644788
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651247
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644825
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639613
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655552
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645068
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645953
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645075
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651283
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645082
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644652

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108645042) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)ccc1Br.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KTSRMEVJLYUPGF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19BrFNO3/c1-14-7-3-6-10-20(14)28-22(17-8-4-5-9-19(17)27)21(24(30)25(28)31)23(29)16-11-12-18(26)15(2)13-16/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)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-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).