4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile

C25H18FN3O3 — CID 110588402

IUPAC4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H18FN3O3/c1-2-32-21-13-5-17(6-14-21)22-23(28-19-9-7-18(26)8-10-19)25(31)29(24(22)30)20-11-3-16(15-27)4-12-20/h3-14,28H,2H2,1H3
InChIKeyPZTHRRSVOUUSTE-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.49
Rot. Bonds6

About 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110588402) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110588402
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H18FN3O3/c1-2-32-21-13-5-17(6-14-21)22-23(28-19-9-7-18(26)8-10-19)25(31)29(24(22)30)20-11-3-16(15-27)4-12-20/h3-14,28H,2H2,1H3
InChIKeyPZTHRRSVOUUSTE-UHFFFAOYSA-N
XLogP4.49
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.49
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

4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-ethoxyanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586669
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110588402) is 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile is CCOc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is PZTHRRSVOUUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-2-32-21-13-5-17(6-14-21)22-23(28-19-9-7-18(26)8-10-19)25(31)29(24(22)30)20-11-3-16(15-27)4-12-20/h3-14,28H,2H2,1H3.
What are the key properties of 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 427.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110588402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).