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

C25H19ClFNO4 — CID 108642547

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-19(14)28-22(15-7-10-17(27)11-8-15)21(24(30)25(28)31)23(29)16-9-12-18(26)20(13-16)32-2/h3-13,22,29H,1-2H3/b23-21-
InChIKeyVMNJJJYFOZAADE-LNVKXUELSA-N
MW451.88 g/mol
LogP5.42
Rot. Bonds4

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108642547) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108642547
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-19(14)28-22(15-7-10-17(27)11-8-15)21(24(30)25(28)31)23(29)16-9-12-18(26)20(13-16)32-2/h3-13,22,29H,1-2H3/b23-21-
InChIKeyVMNJJJYFOZAADE-LNVKXUELSA-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]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650686
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639215
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642608
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575983
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642595
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595106
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638130
(4Z)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680109
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601534
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108642547) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VMNJJJYFOZAADE-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-14-5-3-4-6-19(14)28-22(15-7-10-17(27)11-8-15)21(24(30)25(28)31)23(29)16-9-12-18(26)20(13-16)32-2/h3-13,22,29H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(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 (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108642547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).