3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione

C24H19ClFN3O2 — CID 110599734

IUPAC3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H19ClFN3O2/c1-28(2)18-13-11-17(12-14-18)27-22-21(15-7-9-16(25)10-8-15)23(30)29(24(22)31)20-6-4-3-5-19(20)26/h3-14,27H,1-2H3
InChIKeyIYHPQYROCNLYHK-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.94
Rot. Bonds5

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

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110599734) has the molecular formula C24H19ClFN3O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
PubChem CID110599734
Molecular FormulaC24H19ClFN3O2
Molecular Weight435.89 g/mol
Exact Mass435.11
IUPAC Name3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H19ClFN3O2/c1-28(2)18-13-11-17(12-14-18)27-22-21(15-7-9-16(25)10-8-15)23(30)29(24(22)31)20-6-4-3-5-19(20)26/h3-14,27H,1-2H3
InChIKeyIYHPQYROCNLYHK-UHFFFAOYSA-N
XLogP4.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-anilino-4-(4-chlorophenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599750
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-phenylpyrrole-2,5-dione
CID 110596193
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599736
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110600077
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599755
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585802
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599728
3-(3,5-dimethylanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595207
3-(3-chloro-4-methoxyanilino)-1-(2-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593322

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione (CID 110599734) is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is IYHPQYROCNLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2/c1-28(2)18-13-11-17(12-14-18)27-22-21(15-7-9-16(25)10-8-15)23(30)29(24(22)31)20-6-4-3-5-19(20)26/h3-14,27H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 435.89 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).