4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C26H19FN2O4 — CID 108603011

IUPAC4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H19FN2O4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)27)29(26(32)25(22)31)18-11-7-16(15-28)8-12-18/h3-14,23,30H,2H2,1H3/b24-22-
InChIKeyITYOTQKDLPVRQS-GYHWCHFESA-N
MW442.45 g/mol
LogP4.72
Rot. Bonds5

About 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108603011) has the molecular formula C26H19FN2O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108603011
Molecular FormulaC26H19FN2O4
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H19FN2O4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)27)29(26(32)25(22)31)18-11-7-16(15-28)8-12-18/h3-14,23,30H,2H2,1H3/b24-22-
InChIKeyITYOTQKDLPVRQS-GYHWCHFESA-N
XLogP4.72
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.72
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

4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602981
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579582
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680747
4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602962
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98379647
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
4-[(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639457
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644916
ethyl 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 5437202

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108603011) is 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)cc1.
What is the InChIKey of 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ITYOTQKDLPVRQS-GYHWCHFESA-N. The full InChI is InChI=1S/C26H19FN2O4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)27)29(26(32)25(22)31)18-11-7-16(15-28)8-12-18/h3-14,23,30H,2H2,1H3/b24-22-.
What are the key properties of 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 442.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108603011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).