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

C25H21Cl2N3O2 — CID 110599080

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

3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione (PubChem CID 110599080) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
• PubChem CID: 110599080
• Molecular Formula: C25H21Cl2N3O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.10
• IUPAC Name: 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
• SMILES: CN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
• InChI: InChI=1S/C25H21Cl2N3O2/c1-29(2)20-13-11-19(12-14-20)28-23-22(16-7-9-18(26)10-8-16)24(31)30(25(23)32)15-17-5-3-4-6-21(17)27/h3-14,28H,15H2,1-2H3
• InChIKey: MLGAJLBSRMYJDA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione?

The IUPAC name of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione (CID 110599080) is 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione is CN(C)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione?

The InChIKey is MLGAJLBSRMYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-29(2)20-13-11-19(12-14-20)28-23-22(16-7-9-18(26)10-8-16)24(31)30(25(23)32)15-17-5-3-4-6-21(17)27/h3-14,28H,15H2,1-2H3.

What are the key properties of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione?

3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione has a molecular weight of 466.37 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110599080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).