5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C25H27FN2O5 — CID 2918487

IUPAC5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H27FN2O5/c1-2-33-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3
InChIKeyLVIPXULZHCFADK-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.98
Rot. Bonds7

About 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 2918487) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID2918487
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H27FN2O5/c1-2-33-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3
InChIKeyLVIPXULZHCFADK-UHFFFAOYSA-N
XLogP2.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 2918487) is 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is LVIPXULZHCFADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-2-33-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 454.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2918487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).