4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C25H21FN2O4 — CID 91899723

IUPAC4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2F)c(C)c1
InChIInChI=1S/C25H21FN2O4/c1-3-32-16-11-12-17(15(2)14-16)23(29)21-22(18-8-4-5-9-19(18)26)28(25(31)24(21)30)20-10-6-7-13-27-20/h4-14,21-22H,3H2,1-2H3
InChIKeyOXNOCHTZUYOFDF-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.08
Rot. Bonds6

About 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 91899723) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID91899723
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2F)c(C)c1
InChIInChI=1S/C25H21FN2O4/c1-3-32-16-11-12-17(15(2)14-16)23(29)21-22(18-8-4-5-9-19(18)26)28(25(31)24(21)30)20-10-6-7-13-27-20/h4-14,21-22H,3H2,1-2H3
InChIKeyOXNOCHTZUYOFDF-UHFFFAOYSA-N
XLogP4.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-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

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 91899723) is 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2F)c(C)c1.
What is the InChIKey of 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is OXNOCHTZUYOFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-3-32-16-11-12-17(15(2)14-16)23(29)21-22(18-8-4-5-9-19(18)26)28(25(31)24(21)30)20-10-6-7-13-27-20/h4-14,21-22H,3H2,1-2H3.
What are the key properties of 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 432.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 91899723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).