[6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate

C45H50Cl2N4O8 — CID 18333325

About [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate

[6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate (PubChem CID 18333325) has the molecular formula C45H50Cl2N4O8 and a molecular weight of 845.82 g/mol. Its IUPAC name is [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
• PubChem CID: 18333325
• Molecular Formula: C45H50Cl2N4O8
• Molecular Weight: 845.82 g/mol
• Exact Mass: 844.30
• IUPAC Name: [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
• SMILES: CCc1c(OC)c(OC)cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1OC(C)=O
• InChI: InChI=1S/C45H50Cl2N4O8/c1-5-33-41(59-29(2)52)34(26-39(55-3)42(33)56-4)44(54)50-21-17-45(28-50,31-12-13-35(46)36(47)25-31)16-20-49-18-14-30(15-19-49)40(53)43-48-37-10-6-7-11-38(37)51(43)22-24-57-27-32-9-8-23-58-32/h6-13,23,25-26,30H,5,14-22,24,27-28H2,1-4H3
• InChIKey: KTZHMYYDOKQGPT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 125.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.82
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?

The IUPAC name of [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate (CID 18333325) is [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate.

What is the SMILES notation for [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?

The canonical SMILES for [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate is CCc1c(OC)c(OC)cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1OC(C)=O.

What is the InChIKey of [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?

The InChIKey is KTZHMYYDOKQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N4O8/c1-5-33-41(59-29(2)52)34(26-39(55-3)42(33)56-4)44(54)50-21-17-45(28-50,31-12-13-35(46)36(47)25-31)16-20-49-18-14-30(15-19-49)40(53)43-48-37-10-6-7-11-38(37)51(43)22-24-57-27-32-9-8-23-58-32/h6-13,23,25-26,30H,5,14-22,24,27-28H2,1-4H3.

What are the key properties of [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?

[6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate has a molecular weight of 845.82 g/mol, XLogP of 8.43, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate is sourced from PubChem (CID 18333325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).