(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione

C23H14Cl2FNO3 — CID 108644910

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2ccccc2F)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2FNO3/c24-16-11-10-13(12-17(16)25)21(28)19-20(15-8-4-5-9-18(15)26)27(23(30)22(19)29)14-6-2-1-3-7-14/h1-12,20,28H/b21-19+
InChIKeyHOHTUYAALGVRLA-XUTLUUPISA-N
MW442.27 g/mol
LogP5.76
Rot. Bonds3

About (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108644910) has the molecular formula C23H14Cl2FNO3 and a molecular weight of 442.27 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108644910
Molecular FormulaC23H14Cl2FNO3
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2ccccc2F)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2FNO3/c24-16-11-10-13(12-17(16)25)21(28)19-20(15-8-4-5-9-18(15)26)27(23(30)22(19)29)14-6-2-1-3-7-14/h1-12,20,28H/b21-19+
InChIKeyHOHTUYAALGVRLA-XUTLUUPISA-N
XLogP5.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644654
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680693
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602920
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4Z)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602832
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione (CID 108644910) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2ccccc2F)/C1=C(\O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is HOHTUYAALGVRLA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H14Cl2FNO3/c24-16-11-10-13(12-17(16)25)21(28)19-20(15-8-4-5-9-18(15)26)27(23(30)22(19)29)14-6-2-1-3-7-14/h1-12,20,28H/b21-19+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 442.27 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108644910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).