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

C27H24FNO4 — CID 108579490

IUPAC(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(F)c(C)c2)C(=O)C(=O)N1c1ccc(C)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-9-12-21(17(3)13-15)29-24(19-7-5-6-8-22(19)33-4)23(26(31)27(29)32)25(30)18-10-11-20(28)16(2)14-18/h5-14,24,30H,1-4H3/b25-23+
InChIKeyWJXHCLIVCRQFRD-WJTDDFOZSA-N
MW445.49 g/mol
LogP5.39
Rot. Bonds4

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

(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108579490) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108579490
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(F)c(C)c2)C(=O)C(=O)N1c1ccc(C)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-9-12-21(17(3)13-15)29-24(19-7-5-6-8-22(19)33-4)23(26(31)27(29)32)25(30)18-10-11-20(28)16(2)14-18/h5-14,24,30H,1-4H3/b25-23+
InChIKeyWJXHCLIVCRQFRD-WJTDDFOZSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.39
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-fluoro-3-methylphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651247
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626710
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579250
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579244
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579221
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644825
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667154
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578730
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579687
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633775
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639356
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639380

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108579490) is (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(F)c(C)c2)C(=O)C(=O)N1c1ccc(C)cc1C.
What is the InChIKey of (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WJXHCLIVCRQFRD-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-15-9-12-21(17(3)13-15)29-24(19-7-5-6-8-22(19)33-4)23(26(31)27(29)32)25(30)18-10-11-20(28)16(2)14-18/h5-14,24,30H,1-4H3/b25-23+.
What are the key properties of (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).