(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H20BrFN2O3 — CID 108590372

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1Br
InChIInChI=1S/C25H20BrFN2O3/c1-15-14-17(7-10-19(15)26)23(30)21-22(20-4-2-3-12-28-20)29(25(32)24(21)31)13-11-16-5-8-18(27)9-6-16/h2-10,12,14,22,30H,11,13H2,1H3/b23-21-
InChIKeyRUSGRPKDQZBORW-LNVKXUELSA-N
MW495.35 g/mol
LogP4.96
Rot. Bonds5

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590372) has the molecular formula C25H20BrFN2O3 and a molecular weight of 495.35 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590372
Molecular FormulaC25H20BrFN2O3
Molecular Weight495.35 g/mol
Exact Mass494.06
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1Br
InChIInChI=1S/C25H20BrFN2O3/c1-15-14-17(7-10-19(15)26)23(30)21-22(20-4-2-3-12-28-20)29(25(32)24(21)31)13-11-16-5-8-18(27)9-6-16/h2-10,12,14,22,30H,11,13H2,1H3/b23-21-
InChIKeyRUSGRPKDQZBORW-LNVKXUELSA-N
XLogP4.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.96
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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628335
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590432
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590378
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590405
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590388
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5301564
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110277017
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625387

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590372) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is RUSGRPKDQZBORW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20BrFN2O3/c1-15-14-17(7-10-19(15)26)23(30)21-22(20-4-2-3-12-28-20)29(25(32)24(21)31)13-11-16-5-8-18(27)9-6-16/h2-10,12,14,22,30H,11,13H2,1H3/b23-21-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 495.35 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).