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

C24H17F2N3O4 — CID 110585781

IUPAC1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H17F2N3O4/c1-2-14-3-7-16(8-4-14)27-22-21(15-5-9-17(10-6-15)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h3-13,27H,2H2,1H3
InChIKeyROQBLQDUKZXIST-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.83
Rot. Bonds6

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

1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585781) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585781
Molecular FormulaC24H17F2N3O4
Molecular Weight449.41 g/mol
Exact Mass449.12
IUPAC Name1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H17F2N3O4/c1-2-14-3-7-16(8-4-14)27-22-21(15-5-9-17(10-6-15)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h3-13,27H,2H2,1H3
InChIKeyROQBLQDUKZXIST-UHFFFAOYSA-N
XLogP4.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.83
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-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585646
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585802
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585781) is 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is ROQBLQDUKZXIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c1-2-14-3-7-16(8-4-14)27-22-21(15-5-9-17(10-6-15)29(32)33)23(30)28(24(22)31)18-11-12-19(25)20(26)13-18/h3-13,27H,2H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 449.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).