(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C25H19ClFNO4 — CID 108650686

IUPAC(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccccc2C)ccc1Cl
InChIInChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-18(14)22-21(23(29)15-7-12-19(26)20(13-15)32-2)24(30)25(31)28(22)17-10-8-16(27)9-11-17/h3-13,22,29H,1-2H3/b23-21+
InChIKeyYGEXUDXUHYXXEX-XTQSDGFTSA-N
MW451.88 g/mol
LogP5.42
Rot. Bonds4

About (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650686) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650686
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccccc2C)ccc1Cl
InChIInChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-18(14)22-21(23(29)15-7-12-19(26)20(13-15)32-2)24(30)25(31)28(22)17-10-8-16(27)9-11-17/h3-13,22,29H,1-2H3/b23-21+
InChIKeyYGEXUDXUHYXXEX-XTQSDGFTSA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.42
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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Related Compounds

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651034
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606514
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684559
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642547
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578703
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578730
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661691
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606535
(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650745
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684895
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638130

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650686) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccccc2C)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YGEXUDXUHYXXEX-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-18(14)22-21(23(29)15-7-12-19(26)20(13-15)32-2)24(30)25(31)28(22)17-10-8-16(27)9-11-17/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).