4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C25H18FN3O2 — CID 110587434

IUPAC4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C25H18FN3O2/c1-15-3-4-16(2)21(13-15)28-23-22(18-7-9-19(26)10-8-18)24(30)29(25(23)31)20-11-5-17(14-27)6-12-20/h3-13,28H,1-2H3
InChIKeyZPKUZSOFIWPUPL-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.71
Rot. Bonds4

About 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110587434) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110587434
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1
InChIInChI=1S/C25H18FN3O2/c1-15-3-4-16(2)21(13-15)28-23-22(18-7-9-19(26)10-8-18)24(30)29(25(23)31)20-11-5-17(14-27)6-12-20/h3-13,28H,1-2H3
InChIKeyZPKUZSOFIWPUPL-UHFFFAOYSA-N
XLogP4.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
4-[3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593771
1-(3,4-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587504
N-[4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587160
3-(2,5-dimethylanilino)-1-(2-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586809
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110599808
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110589464
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110587211
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110587434) is 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is Cc1ccc(C)c(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)c1.
What is the InChIKey of 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is ZPKUZSOFIWPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-15-3-4-16(2)21(13-15)28-23-22(18-7-9-19(26)10-8-18)24(30)29(25(23)31)20-11-5-17(14-27)6-12-20/h3-13,28H,1-2H3.
What are the key properties of 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 411.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110587434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).