5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H16BrFN2O3 — CID 4754908

IUPAC5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,19-20H,13H2
InChIKeyAKENEPMBTOPBLY-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.13
Rot. Bonds5

About 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4754908) has the molecular formula C23H16BrFN2O3 and a molecular weight of 467.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4754908
Molecular FormulaC23H16BrFN2O3
Molecular Weight467.29 g/mol
Exact Mass466.03
IUPAC Name5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,19-20H,13H2
InChIKeyAKENEPMBTOPBLY-UHFFFAOYSA-N
XLogP4.13
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-4-(furan-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4747622
5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 44510049
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108642910
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4757900
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 4056654

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4754908) is 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Br)cc2)C1C(=O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AKENEPMBTOPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,19-20H,13H2.
What are the key properties of 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 467.29 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-(4-fluorobenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).