1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H12F3N3O4 — CID 110585791

IUPAC1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C22H12F3N3O4/c23-13-2-1-3-15(10-13)26-20-19(12-4-7-16(8-5-12)28(31)32)21(29)27(22(20)30)18-9-6-14(24)11-17(18)25/h1-11,26H
InChIKeySNKRTMAUUSPPRG-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.41
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585791) has the molecular formula C22H12F3N3O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585791
Molecular FormulaC22H12F3N3O4
Molecular Weight439.35 g/mol
Exact Mass439.08
IUPAC Name1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C22H12F3N3O4/c23-13-2-1-3-15(10-13)26-20-19(12-4-7-16(8-5-12)28(31)32)21(29)27(22(20)30)18-9-6-14(24)11-17(18)25/h1-11,26H
InChIKeySNKRTMAUUSPPRG-UHFFFAOYSA-N
XLogP4.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
3-(3-fluoroanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595208
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585802
1-(2-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587573
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587449
1-(4-chlorophenyl)-3-(3-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587052
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585791) is 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Nc2cccc(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SNKRTMAUUSPPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O4/c23-13-2-1-3-15(10-13)26-20-19(12-4-7-16(8-5-12)28(31)32)21(29)27(22(20)30)18-9-6-14(24)11-17(18)25/h1-11,26H.
What are the key properties of 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 439.35 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).