3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O4 — CID 110588143

IUPAC3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccccc3OCC)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-3-32-20-15-9-17(10-16-20)23-24(28-21-7-5-6-8-22(21)33-4-2)26(31)29(25(23)30)19-13-11-18(27)12-14-19/h5-16,28H,3-4H2,1-2H3
InChIKeyNTIZADLXSXFNJE-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.02
Rot. Bonds8

About 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione

3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110588143) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110588143
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccccc3OCC)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-3-32-20-15-9-17(10-16-20)23-24(28-21-7-5-6-8-22(21)33-4-2)26(31)29(25(23)30)19-13-11-18(27)12-14-19/h5-16,28H,3-4H2,1-2H3
InChIKeyNTIZADLXSXFNJE-UHFFFAOYSA-N
XLogP5.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586684
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
1-(3,4-difluorophenyl)-3-(2-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593825
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(4-chlorophenyl)-4-(2-ethoxyanilino)-1-phenylpyrrole-2,5-dione
CID 110599881
3-(2-ethoxyanilino)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586250
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-(2-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594070
3-(2-ethoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593653
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586414

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione (CID 110588143) is 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3ccccc3OCC)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is NTIZADLXSXFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-32-20-15-9-17(10-16-20)23-24(28-21-7-5-6-8-22(21)33-4-2)26(31)29(25(23)30)19-13-11-18(27)12-14-19/h5-16,28H,3-4H2,1-2H3.
What are the key properties of 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione?
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 446.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).