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

C26H21ClFNO4 — CID 108667394

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H21ClFNO4/c1-3-15-8-10-16(11-9-15)24(30)22-23(18-6-4-5-7-21(18)33-2)29(26(32)25(22)31)17-12-13-20(28)19(27)14-17/h4-14,23,30H,3H2,1-2H3/b24-22+
InChIKeyGOJLLOQNKBCHKX-ZNTNEXAZSA-N
MW465.91 g/mol
LogP5.68
Rot. Bonds5

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667394) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108667394
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C26H21ClFNO4/c1-3-15-8-10-16(11-9-15)24(30)22-23(18-6-4-5-7-21(18)33-2)29(26(32)25(22)31)17-12-13-20(28)19(27)14-17/h4-14,23,30H,3H2,1-2H3/b24-22+
InChIKeyGOJLLOQNKBCHKX-ZNTNEXAZSA-N
XLogP5.68
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 ≤ 55.68
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-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578862
(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108683232
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680590
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683193
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578703
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578797
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598391
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638005
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108667394) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GOJLLOQNKBCHKX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-3-15-8-10-16(11-9-15)24(30)22-23(18-6-4-5-7-21(18)33-2)29(26(32)25(22)31)17-12-13-20(28)19(27)14-17/h4-14,23,30H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).