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

C25H21FN2O4 — CID 3146972

IUPAC4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-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/h4-14,22,29H,3H2,1-2H3
InChIKeyIUFWRXLZRPESES-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.55
Rot. Bonds5

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

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 3146972) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID3146972
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-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/h4-14,22,29H,3H2,1-2H3
InChIKeyIUFWRXLZRPESES-UHFFFAOYSA-N
XLogP4.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.55
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-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6020185
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98379647
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603318
4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 91899723
5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4871914
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108644959
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645450
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41021964
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650970
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645431
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4549024

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 3146972) is 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-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-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is IUFWRXLZRPESES-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/h4-14,22,29H,3H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 432.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3146972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).