4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

C30H32ClN3O2 — CID 16991431

About 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991431) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991431
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C30H32ClN3O2/c1-2-10-23-11-5-8-14-28(23)36-22-21-34-27-13-7-6-12-26(27)33-29(34)15-4-3-9-20-32-30(35)24-16-18-25(31)19-17-24/h2,5-8,11-14,16-19H,1,3-4,9-10,15,20-22H2,(H,32,35)
• InChIKey: LAZPIIVXUFVLCG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991431) is 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is LAZPIIVXUFVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-2-10-23-11-5-8-14-28(23)36-22-21-34-27-13-7-6-12-26(27)33-29(34)15-4-3-9-20-32-30(35)24-16-18-25(31)19-17-24/h2,5-8,11-14,16-19H,1,3-4,9-10,15,20-22H2,(H,32,35).

What are the key properties of 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 502.06 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).