2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

C39H43N3O2 — CID 16994402

About 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994402) has the molecular formula C39H43N3O2 and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994402
• Molecular Formula: C39H43N3O2
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.34
• IUPAC Name: 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCCCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21
• InChI: InChI=1S/C39H43N3O2/c1-2-15-34-18-8-11-21-37(34)44-29-14-13-28-42-36-20-10-9-19-35(36)41-38(42)22-7-4-12-27-40-39(43)30-31-23-25-33(26-24-31)32-16-5-3-6-17-32/h2-3,5-6,8-11,16-21,23-26H,1,4,7,12-15,22,27-30H2,(H,40,43)
• InChIKey: VHCXJQNPUDLOOS-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	8.36
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 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994402) is 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is C=CCc1ccccc1OCCCCn1c(CCCCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is VHCXJQNPUDLOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O2/c1-2-15-34-18-8-11-21-37(34)44-29-14-13-28-42-36-20-10-9-19-35(36)41-38(42)22-7-4-12-27-40-39(43)30-31-23-25-33(26-24-31)32-16-5-3-6-17-32/h2-3,5-6,8-11,16-21,23-26H,1,4,7,12-15,22,27-30H2,(H,40,43).

What are the key properties of 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 585.79 g/mol, XLogP of 8.36, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).