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

C26H21ClFNO4 — CID 108618593

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C26H21ClFNO4/c1-3-33-19-11-12-21(27)20(14-19)24(30)22-23(16-6-4-5-15(2)13-16)29(26(32)25(22)31)18-9-7-17(28)8-10-18/h4-14,23,30H,3H2,1-2H3/b24-22+
InChIKeyRKSZPNJTEVHSQN-ZNTNEXAZSA-N
MW465.91 g/mol
LogP5.81
Rot. Bonds5

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618593) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108618593
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C26H21ClFNO4/c1-3-33-19-11-12-21(27)20(14-19)24(30)22-23(16-6-4-5-15(2)13-16)29(26(32)25(22)31)18-9-7-17(28)8-10-18/h4-14,23,30H,3H2,1-2H3/b24-22+
InChIKeyRKSZPNJTEVHSQN-ZNTNEXAZSA-N
XLogP5.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.81
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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711787
(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714167
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679279
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613233
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629107
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577325
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618604
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633461
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666948
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642300

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618593) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(C)c2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RKSZPNJTEVHSQN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-3-33-19-11-12-21(27)20(14-19)24(30)22-23(16-6-4-5-15(2)13-16)29(26(32)25(22)31)18-9-7-17(28)8-10-18/h4-14,23,30H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.91 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).