5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

C25H22FN2O4+ — CID 4144674

IUPAC5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,21-22H,1-2H3/p+1
InChIKeySPEHSAVZHJDCGN-UHFFFAOYSA-O
MW433.46 g/mol
LogP3.58
Rot. Bonds6

About 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (PubChem CID 4144674) has the molecular formula C25H22FN2O4+ and a molecular weight of 433.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
PubChem CID4144674
Molecular FormulaC25H22FN2O4+
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,21-22H,1-2H3/p+1
InChIKeySPEHSAVZHJDCGN-UHFFFAOYSA-O
XLogP3.58
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.58
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'}

Analyze 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750745
5-(4-fluorophenyl)-1-[4-[1-(methoxyamino)ethenyl]phenyl]-4-(4-methoxybenzoyl)pyrrolidine-2,3-dione
CID 123888194
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 58045036
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 110277028
[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921827
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572273
5-(4-fluorophenyl)-4-(4-methoxy-3-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758574
5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572271
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5451270
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
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-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (CID 4144674) is 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The InChIKey is SPEHSAVZHJDCGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21FN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,21-22H,1-2H3/p+1.
What are the key properties of 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione has a molecular weight of 433.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-propan-2-yloxybenzoyl)-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4144674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).