(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H15BrF2N2O4 — CID 108630650

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2cccnc2)cc1Br
InChIInChI=1S/C23H15BrF2N2O4/c1-32-18-7-4-12(9-15(18)24)21(29)19-20(13-3-2-8-27-11-13)28(23(31)22(19)30)17-10-14(25)5-6-16(17)26/h2-11,20,29H,1H3/b21-19+
InChIKeyDUZPKGVLCLMEBT-XUTLUUPISA-N
MW501.28 g/mol
LogP4.76
Rot. Bonds4

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630650) has the molecular formula C23H15BrF2N2O4 and a molecular weight of 501.28 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630650
Molecular FormulaC23H15BrF2N2O4
Molecular Weight501.28 g/mol
Exact Mass500.02
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2cccnc2)cc1Br
InChIInChI=1S/C23H15BrF2N2O4/c1-32-18-7-4-12(9-15(18)24)21(29)19-20(13-3-2-8-27-11-13)28(23(31)22(19)30)17-10-14(25)5-6-16(17)26/h2-11,20,29H,1H3/b21-19+
InChIKeyDUZPKGVLCLMEBT-XUTLUUPISA-N
XLogP4.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-(2,5-difluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634138
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639773
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630527
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632485
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630550
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629728
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630492
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629005
(4E)-1-(2,5-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639755
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630650) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2cccnc2)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is DUZPKGVLCLMEBT-XUTLUUPISA-N. The full InChI is InChI=1S/C23H15BrF2N2O4/c1-32-18-7-4-12(9-15(18)24)21(29)19-20(13-3-2-8-27-11-13)28(23(31)22(19)30)17-10-14(25)5-6-16(17)26/h2-11,20,29H,1H3/b21-19+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 501.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).