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

C34H40ClN3O4 — CID 16993270

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

2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993270) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993270
• Molecular Formula: C34H40ClN3O4
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C34H40ClN3O4/c1-3-11-26-15-20-31(32(24-26)40-2)41-23-10-9-22-38-30-13-7-6-12-29(30)37-33(38)14-5-4-8-21-36-34(39)25-42-28-18-16-27(35)17-19-28/h3,6-7,12-13,15-20,24H,1,4-5,8-11,14,21-23,25H2,2H3,(H,36,39)
• InChIKey: BXFGSKKQWQPURD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993270) is 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is BXFGSKKQWQPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c1-3-11-26-15-20-31(32(24-26)40-2)41-23-10-9-22-38-30-13-7-6-12-29(30)37-33(38)14-5-4-8-21-36-34(39)25-42-28-18-16-27(35)17-19-28/h3,6-7,12-13,15-20,24H,1,4-5,8-11,14,21-23,25H2,2H3,(H,36,39).

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

2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 590.16 g/mol, XLogP of 7.19, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).