2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

C31H28N4O2 — CID 25255578

IUPAC2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(-c2nc3ccccc3[nH]2)c(OCCCCCOc2ccccc2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C31H28N4O2/c1(10-20-36-28-18-8-2-12-22(28)30-32-24-14-4-5-15-25(24)33-30)11-21-37-29-19-9-3-13-23(29)31-34-26-16-6-7-17-27(26)35-31/h2-9,12-19H,1,10-11,20-21H2,(H,32,33)(H,34,35)
InChIKeyHXJQVIKMURPMLM-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.40
Rot. Bonds10

About 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (PubChem CID 25255578) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
PubChem CID25255578
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESc1ccc(-c2nc3ccccc3[nH]2)c(OCCCCCOc2ccccc2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C31H28N4O2/c1(10-20-36-28-18-8-2-12-22(28)30-32-24-14-4-5-15-25(24)33-30)11-21-37-29-19-9-3-13-23(29)31-34-26-16-6-7-17-27(26)35-31/h2-9,12-19H,1,10-11,20-21H2,(H,32,33)(H,34,35)
InChIKeyHXJQVIKMURPMLM-UHFFFAOYSA-N
XLogP7.40
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (CID 25255578) is 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is c1ccc(-c2nc3ccccc3[nH]2)c(OCCCCCOc2ccccc2-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The InChIKey is HXJQVIKMURPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1(10-20-36-28-18-8-2-12-22(28)30-32-24-14-4-5-15-25(24)33-30)11-21-37-29-19-9-3-13-23(29)31-34-26-16-6-7-17-27(26)35-31/h2-9,12-19H,1,10-11,20-21H2,(H,32,33)(H,34,35).
What are the key properties of 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole has a molecular weight of 488.59 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 25255578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).