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

C27H26ClN3O2 — CID 110600077

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

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110600077) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
• PubChem CID: 110600077
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
• SMILES: CC(C)c1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C27H26ClN3O2/c1-17(2)18-7-13-23(14-8-18)31-26(32)24(19-5-9-20(28)10-6-19)25(27(31)33)29-21-11-15-22(16-12-21)30(3)4/h5-17,29H,1-4H3
• InChIKey: OUWDKCNYSPCYNM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.93
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)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110600077) is 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

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

The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CC(C)c1ccc(N2C(=O)C(Nc3ccc(N(C)C)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1.

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

The InChIKey is OUWDKCNYSPCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-17(2)18-7-13-23(14-8-18)31-26(32)24(19-5-9-20(28)10-6-19)25(27(31)33)29-21-11-15-22(16-12-21)30(3)4/h5-17,29H,1-4H3.

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

3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 459.98 g/mol, XLogP of 5.93, 6 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-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).