1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H18F2N4O4 — CID 110585802

IUPAC1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C24H18F2N4O4/c1-28(2)17-10-6-16(7-11-17)27-22-21(14-3-8-18(9-4-14)30(33)34)23(31)29(24(22)32)20-13-15(25)5-12-19(20)26/h3-13,27H,1-2H3
InChIKeyJSKDSVJZWURJGS-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.34
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585802) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585802
Molecular FormulaC24H18F2N4O4
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C24H18F2N4O4/c1-28(2)17-10-6-16(7-11-17)27-22-21(14-3-8-18(9-4-14)30(33)34)23(31)29(24(22)32)20-13-15(25)5-12-19(20)26/h3-13,27H,1-2H3
InChIKeyJSKDSVJZWURJGS-UHFFFAOYSA-N
XLogP4.34
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-phenylpyrrole-2,5-dione
CID 110596193
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585554
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
1-(2,4-difluorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585791
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110585363
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585802) is 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is JSKDSVJZWURJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c1-28(2)17-10-6-16(7-11-17)27-22-21(14-3-8-18(9-4-14)30(33)34)23(31)29(24(22)32)20-13-15(25)5-12-19(20)26/h3-13,27H,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 464.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).