2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide

C26H24ClN3O3 — CID 33126560

About 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide (PubChem CID 33126560) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
• PubChem CID: 33126560
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
• SMILES: COc1ccc(NC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1OCc1ccncc1
• InChI: InChI=1S/C26H24ClN3O3/c1-17-4-5-18(2)30(17)21-7-8-23(27)22(15-21)26(31)29-20-6-9-24(32-3)25(14-20)33-16-19-10-12-28-13-11-19/h4-15H,16H2,1-3H3,(H,29,31)
• InChIKey: FXTLMWRMBPJFIE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide?

The IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide (CID 33126560) is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide?

The canonical SMILES for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide is COc1ccc(NC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1OCc1ccncc1.

What is the InChIKey of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide?

The InChIKey is FXTLMWRMBPJFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-17-4-5-18(2)30(17)21-7-8-23(27)22(15-21)26(31)29-20-6-9-24(32-3)25(14-20)33-16-19-10-12-28-13-11-19/h4-15H,16H2,1-3H3,(H,29,31).

What are the key properties of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide?

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide has a molecular weight of 461.95 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide is sourced from PubChem (CID 33126560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).