5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid

C38H39N7O7 — CID 121371893

About 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid

5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid (PubChem CID 121371893) has the molecular formula C38H39N7O7 and a molecular weight of 705.77 g/mol. Its IUPAC name is 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid
• PubChem CID: 121371893
• Molecular Formula: C38H39N7O7
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.29
• IUPAC Name: 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid
• SMILES: COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
• InChI: InChI=1S/C38H39N7O7/c1-43-14-16-44(17-15-43)26-9-13-30-32(21-26)42-37(40-30)25-8-12-29-31(20-25)41-36(39-29)24-6-10-27(11-7-24)51-18-4-3-5-19-52-35-23-33(45(48)49)28(38(46)47)22-34(35)50-2/h6-13,20-23H,3-5,14-19H2,1-2H3,(H,39,41)(H,40,42)(H,46,47)
• InChIKey: UKZGTVYPKSURMD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 171.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid?

The IUPAC name of 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid (CID 121371893) is 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid.

What is the SMILES notation for 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid?

The canonical SMILES for 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.

What is the InChIKey of 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid?

The InChIKey is UKZGTVYPKSURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O7/c1-43-14-16-44(17-15-43)26-9-13-30-32(21-26)42-37(40-30)25-8-12-29-31(20-25)41-36(39-29)24-6-10-27(11-7-24)51-18-4-3-5-19-52-35-23-33(45(48)49)28(38(46)47)22-34(35)50-2/h6-13,20-23H,3-5,14-19H2,1-2H3,(H,39,41)(H,40,42)(H,46,47).

What are the key properties of 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid?

5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid has a molecular weight of 705.77 g/mol, XLogP of 6.77, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 121371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).