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

C25H27FN2O4 — CID 2934295

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1
InChIInChI=1S/C25H27FN2O4/c1-16-7-8-17(2)19(15-16)23(29)21-22(18-5-3-4-6-20(18)26)28(25(31)24(21)30)10-9-27-11-13-32-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3
InChIKeyCUHMEAHNOTZXTF-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.20
Rot. Bonds5

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 2934295) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID2934295
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1
InChIInChI=1S/C25H27FN2O4/c1-16-7-8-17(2)19(15-16)23(29)21-22(18-5-3-4-6-20(18)26)28(25(31)24(21)30)10-9-27-11-13-32-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3
InChIKeyCUHMEAHNOTZXTF-UHFFFAOYSA-N
XLogP3.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 2934295) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2F)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is CUHMEAHNOTZXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16-7-8-17(2)19(15-16)23(29)21-22(18-5-3-4-6-20(18)26)28(25(31)24(21)30)10-9-27-11-13-32-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 438.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2934295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).