3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide

C28H25Cl2N3O5 — CID 1407772

About 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide

3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide (PubChem CID 1407772) has the molecular formula C28H25Cl2N3O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide
• PubChem CID: 1407772
• Molecular Formula: C28H25Cl2N3O5
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.12
• IUPAC Name: 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide
• SMILES: COc1ccc(CCNC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4cccc(Cl)c4)C3=O)c2)cc1OC
• InChI: InChI=1S/C28H25Cl2N3O5/c1-16-7-9-18(26(34)31-12-11-17-8-10-22(37-2)23(13-17)38-3)14-21(16)32-25-24(30)27(35)33(28(25)36)20-6-4-5-19(29)15-20/h4-10,13-15,32H,11-12H2,1-3H3,(H,31,34)
• InChIKey: STIPQQRGKSJKOC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide?

The IUPAC name of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide (CID 1407772) is 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide?

The canonical SMILES for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide is COc1ccc(CCNC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4cccc(Cl)c4)C3=O)c2)cc1OC.

What is the InChIKey of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide?

The InChIKey is STIPQQRGKSJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5/c1-16-7-9-18(26(34)31-12-11-17-8-10-22(37-2)23(13-17)38-3)14-21(16)32-25-24(30)27(35)33(28(25)36)20-6-4-5-19(29)15-20/h4-10,13-15,32H,11-12H2,1-3H3,(H,31,34).

What are the key properties of 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide?

3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide has a molecular weight of 554.43 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 1407772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).