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

C23H13FN4O4 — CID 110585739

IUPAC4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H13FN4O4/c24-16-2-1-3-17(12-16)26-21-20(15-6-10-19(11-7-15)28(31)32)22(29)27(23(21)30)18-8-4-14(13-25)5-9-18/h1-12,26H
InChIKeyBGEOCEIZGBJHFB-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.00
Rot. Bonds5

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

4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110585739) has the molecular formula C23H13FN4O4 and a molecular weight of 428.38 g/mol. Its IUPAC name is 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110585739
Molecular FormulaC23H13FN4O4
Molecular Weight428.38 g/mol
Exact Mass428.09
IUPAC Name4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H13FN4O4/c24-16-2-1-3-17(12-16)26-21-20(15-6-10-19(11-7-15)28(31)32)22(29)27(23(21)30)18-8-4-14(13-25)5-9-18/h1-12,26H
InChIKeyBGEOCEIZGBJHFB-UHFFFAOYSA-N
XLogP4.00
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585646
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585791
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110600112
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(3-fluoroanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596146
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110585739) is 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is BGEOCEIZGBJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13FN4O4/c24-16-2-1-3-17(12-16)26-21-20(15-6-10-19(11-7-15)28(31)32)22(29)27(23(21)30)18-8-4-14(13-25)5-9-18/h1-12,26H.
What are the key properties of 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 428.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110585739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).