4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C20H17ClFNO4 — CID 2918293

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C20H17ClFNO4/c1-27-11-10-23-17(14-4-2-3-5-15(14)22)16(19(25)20(23)26)18(24)12-6-8-13(21)9-7-12/h2-9,17,24H,10-11H2,1H3
InChIKeyAVMAQCYDQDRNSK-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.55
Rot. Bonds5

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 2918293) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID2918293
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F
InChIInChI=1S/C20H17ClFNO4/c1-27-11-10-23-17(14-4-2-3-5-15(14)22)16(19(25)20(23)26)18(24)12-6-8-13(21)9-7-12/h2-9,17,24H,10-11H2,1H3
InChIKeyAVMAQCYDQDRNSK-UHFFFAOYSA-N
XLogP3.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 2918293) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1F.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is AVMAQCYDQDRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-27-11-10-23-17(14-4-2-3-5-15(14)22)16(19(25)20(23)26)18(24)12-6-8-13(21)9-7-12/h2-9,17,24H,10-11H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 389.81 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2918293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).