4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide

C28H22Cl4N4O4 — CID 127021031

About 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide

4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 127021031) has the molecular formula C28H22Cl4N4O4 and a molecular weight of 620.32 g/mol. Its IUPAC name is 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 127021031
• Molecular Formula: C28H22Cl4N4O4
• Molecular Weight: 620.32 g/mol
• Exact Mass: 618.04
• IUPAC Name: 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
• InChI: InChI=1S/C28H22Cl4N4O4/c1-35-13-15(25(37)17-5-3-7-19(29)23(17)31)11-21(35)27(39)33-9-10-34-28(40)22-12-16(14-36(22)2)26(38)18-6-4-8-20(30)24(18)32/h3-8,11-14H,9-10H2,1-2H3,(H,33,39)(H,34,40)
• InChIKey: JORSMLRHZLRFBN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.32
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide (CID 127021031) is 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C.

What is the InChIKey of 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is JORSMLRHZLRFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4N4O4/c1-35-13-15(25(37)17-5-3-7-19(29)23(17)31)11-21(35)27(39)33-9-10-34-28(40)22-12-16(14-36(22)2)26(38)18-6-4-8-20(30)24(18)32/h3-8,11-14H,9-10H2,1-2H3,(H,33,39)(H,34,40).

What are the key properties of 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide?

4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 620.32 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dichlorobenzoyl)-N-[2-[[4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carbonyl]amino]ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 127021031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).