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

C26H22FNO3 — CID 108650618

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C26H22FNO3/c1-3-17-11-13-18(14-12-17)24(29)22-23(21-10-5-4-7-16(21)2)28(26(31)25(22)30)20-9-6-8-19(27)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyOVHAFCHKAXEPKU-ZNTNEXAZSA-N
MW415.46 g/mol
LogP5.32
Rot. Bonds4

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650618) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650618
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C26H22FNO3/c1-3-17-11-13-18(14-12-17)24(29)22-23(21-10-5-4-7-16(21)2)28(26(31)25(22)30)20-9-6-8-19(27)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyOVHAFCHKAXEPKU-ZNTNEXAZSA-N
XLogP5.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.32
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-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647089
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650641
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108644546
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680676
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650777
(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677474
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606209
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650675
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578862
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606170

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650618) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OVHAFCHKAXEPKU-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-3-17-11-13-18(14-12-17)24(29)22-23(21-10-5-4-7-16(21)2)28(26(31)25(22)30)20-9-6-8-19(27)15-20/h4-15,23,29H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 415.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).