3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

C26H24ClN3O3 — CID 110598587

About 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110598587) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 110598587
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
• SMILES: COc1ccccc1C1=C(Nc2cc(Cl)ccc2C)C(=O)N(c2cccc(N(C)C)c2)C1=O
• InChI: InChI=1S/C26H24ClN3O3/c1-16-12-13-17(27)14-21(16)28-24-23(20-10-5-6-11-22(20)33-4)25(31)30(26(24)32)19-9-7-8-18(15-19)29(2)3/h5-15,28H,1-4H3
• InChIKey: JEBYWJWLMZEWOI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110598587) is 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2cc(Cl)ccc2C)C(=O)N(c2cccc(N(C)C)c2)C1=O.

What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?

The InChIKey is JEBYWJWLMZEWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-16-12-13-17(27)14-21(16)28-24-23(20-10-5-6-11-22(20)33-4)25(31)30(26(24)32)19-9-7-8-18(15-19)29(2)3/h5-15,28H,1-4H3.

What are the key properties of 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?

3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 461.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-methylanilino)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).