2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide

C30H32ClN3O4 — CID 16986433

About 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide

2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986433) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986433
• Molecular Formula: C30H32ClN3O4
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: C=CCc1ccc(OCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32ClN3O4/c1-3-7-22-11-16-27(28(20-22)36-2)37-19-18-34-26-9-5-4-8-25(26)33-29(34)10-6-17-32-30(35)21-38-24-14-12-23(31)13-15-24/h3-5,8-9,11-16,20H,1,6-7,10,17-19,21H2,2H3,(H,32,35)
• InChIKey: SHWRLFODXYITMI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.63
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-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (CID 16986433) is 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is C=CCc1ccc(OCCn2c(CCCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?

The InChIKey is SHWRLFODXYITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-3-7-22-11-16-27(28(20-22)36-2)37-19-18-34-26-9-5-4-8-25(26)33-29(34)10-6-17-32-30(35)21-38-24-14-12-23(31)13-15-24/h3-5,8-9,11-16,20H,1,6-7,10,17-19,21H2,2H3,(H,32,35).

What are the key properties of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?

2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 534.06 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).