(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C27H24FNO4 — CID 108650675

IUPAC(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-8-5-6-11-20(15)24-23(25(30)21-12-17(3)22(33-4)13-16(21)2)26(31)27(32)29(24)19-10-7-9-18(28)14-19/h5-14,24,30H,1-4H3/b25-23+
InChIKeyWZGDDMJGSINQAO-WJTDDFOZSA-N
MW445.49 g/mol
LogP5.39
Rot. Bonds4

About (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650675) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650675
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1C
InChIInChI=1S/C27H24FNO4/c1-15-8-5-6-11-20(15)24-23(25(30)21-12-17(3)22(33-4)13-16(21)2)26(31)27(32)29(24)19-10-7-9-18(28)14-19/h5-14,24,30H,1-4H3/b25-23+
InChIKeyWZGDDMJGSINQAO-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-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650849
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600046
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108644540
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650657
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650641
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
(4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680560
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578833
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579440
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578612

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650675) is (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1C.
What is the InChIKey of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WZGDDMJGSINQAO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-15-8-5-6-11-20(15)24-23(25(30)21-12-17(3)22(33-4)13-16(21)2)26(31)27(32)29(24)19-10-7-9-18(28)14-19/h5-14,24,30H,1-4H3/b25-23+.
What are the key properties of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)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-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).