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

C26H23FN2O4 — CID 110586919

IUPAC3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cccc(OCC)c3)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-3-32-21-14-12-20(13-15-21)29-25(30)23(17-8-10-18(27)11-9-17)24(26(29)31)28-19-6-5-7-22(16-19)33-4-2/h5-16,28H,3-4H2,1-2H3
InChIKeyFUDOVIONQVMSLR-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.02
Rot. Bonds8

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

3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586919) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586919
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3cccc(OCC)c3)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H23FN2O4/c1-3-32-21-14-12-20(13-15-21)29-25(30)23(17-8-10-18(27)11-9-17)24(26(29)31)28-19-6-5-7-22(16-19)33-4-2/h5-16,28H,3-4H2,1-2H3
InChIKeyFUDOVIONQVMSLR-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

3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
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
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587370
N-[4-[4-(3-ethoxyanilino)-1-(3-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596609
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587480
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110586623

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586919) is 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Nc3cccc(OCC)c3)=C(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is FUDOVIONQVMSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-32-21-14-12-20(13-15-21)29-25(30)23(17-8-10-18(27)11-9-17)24(26(29)31)28-19-6-5-7-22(16-19)33-4-2/h5-16,28H,3-4H2,1-2H3.
What are the key properties of 3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(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-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).