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

C25H16BrF4NO4 — CID 108679428

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(F)cc2)cc1Br
InChIInChI=1S/C25H16BrF4NO4/c1-35-19-10-7-14(11-18(19)26)22(32)20-21(13-5-8-16(27)9-6-13)31(24(34)23(20)33)17-4-2-3-15(12-17)25(28,29)30/h2-12,21,32H,1H3/b22-20+
InChIKeySPQSLPAHFQUVCT-LSDHQDQOSA-N
MW550.30 g/mol
LogP6.24
Rot. Bonds4

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108679428) has the molecular formula C25H16BrF4NO4 and a molecular weight of 550.30 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108679428
Molecular FormulaC25H16BrF4NO4
Molecular Weight550.30 g/mol
Exact Mass549.02
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(F)cc2)cc1Br
InChIInChI=1S/C25H16BrF4NO4/c1-35-19-10-7-14(11-18(19)26)22(32)20-21(13-5-8-16(27)9-6-13)31(24(34)23(20)33)17-4-2-3-15(12-17)25(28,29)30/h2-12,21,32H,1H3/b22-20+
InChIKeySPQSLPAHFQUVCT-LSDHQDQOSA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.30
LogP ≤ 56.24
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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706348
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41032816
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685329
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679173
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 40936943
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632485
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680678
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706783
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679375
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702038
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679369
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108679428) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(F)cc2)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is SPQSLPAHFQUVCT-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16BrF4NO4/c1-35-19-10-7-14(11-18(19)26)22(32)20-21(13-5-8-16(27)9-6-13)31(24(34)23(20)33)17-4-2-3-15(12-17)25(28,29)30/h2-12,21,32H,1H3/b22-20+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 550.30 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108679428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).