1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol

C23H19Cl2N3O5 — CID 156620652

About 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol

1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 156620652) has the molecular formula C23H19Cl2N3O5 and a molecular weight of 488.33 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
• PubChem CID: 156620652
• Molecular Formula: C23H19Cl2N3O5
• Molecular Weight: 488.33 g/mol
• Exact Mass: 487.07
• IUPAC Name: 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
• SMILES: O=[N+]([O-])c1ccc(OCC(O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1
• InChI: InChI=1S/C23H19Cl2N3O5/c24-15-5-10-22(19(25)11-15)33-14-23-26-20-3-1-2-4-21(20)27(23)12-17(29)13-32-18-8-6-16(7-9-18)28(30)31/h1-11,17,29H,12-14H2
• InChIKey: AFMIEVJIMWJJBU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 99.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?

The IUPAC name of 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol (CID 156620652) is 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol.

What is the SMILES notation for 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?

The canonical SMILES for 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)Cn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1.

What is the InChIKey of 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?

The InChIKey is AFMIEVJIMWJJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5/c24-15-5-10-22(19(25)11-15)33-14-23-26-20-3-1-2-4-21(20)27(23)12-17(29)13-32-18-8-6-16(7-9-18)28(30)31/h1-11,17,29H,12-14H2.

What are the key properties of 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol?

1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 488.33 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 156620652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).