(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C25H20ClFN2O4 — CID 108645290

IUPAC(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C25H20ClFN2O4/c1-2-33-20-13-15(10-11-18(20)26)23(30)21-22(17-8-3-4-9-19(17)27)29(25(32)24(21)31)14-16-7-5-6-12-28-16/h3-13,22,30H,2,14H2,1H3/b23-21+
InChIKeyFICFKEFZZBLMHW-XTQSDGFTSA-N
MW466.90 g/mol
LogP4.89
Rot. Bonds6

About (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108645290) has the molecular formula C25H20ClFN2O4 and a molecular weight of 466.90 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108645290
Molecular FormulaC25H20ClFN2O4
Molecular Weight466.90 g/mol
Exact Mass466.11
IUPAC Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C25H20ClFN2O4/c1-2-33-20-13-15(10-11-18(20)26)23(30)21-22(17-8-3-4-9-19(17)27)29(25(32)24(21)31)14-16-7-5-6-12-28-16/h3-13,22,30H,2,14H2,1H3/b23-21+
InChIKeyFICFKEFZZBLMHW-XTQSDGFTSA-N
XLogP4.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.89
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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645318
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108645877
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645316
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645307
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644375
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603065
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645741
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645321
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645334
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695203
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 131674339
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651476

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108645290) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2F)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is FICFKEFZZBLMHW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20ClFN2O4/c1-2-33-20-13-15(10-11-18(20)26)23(30)21-22(17-8-3-4-9-19(17)27)29(25(32)24(21)31)14-16-7-5-6-12-28-16/h3-13,22,30H,2,14H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 466.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).