2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole

C30H26N4O2 — CID 25255484

IUPAC2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C30H26N4O2/c1-2-8-26-25(7-1)31-29(32-26)21-11-15-23(16-12-21)35-19-5-6-20-36-24-17-13-22(14-18-24)30-33-27-9-3-4-10-28(27)34-30/h1-4,7-18H,5-6,19-20H2,(H,31,32)(H,33,34)
InChIKeySYEIGTNGRUFXOF-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.01
Rot. Bonds9

About 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole

2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole (PubChem CID 25255484) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole
PubChem CID25255484
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C30H26N4O2/c1-2-8-26-25(7-1)31-29(32-26)21-11-15-23(16-12-21)35-19-5-6-20-36-24-17-13-22(14-18-24)30-33-27-9-3-4-10-28(27)34-30/h1-4,7-18H,5-6,19-20H2,(H,31,32)(H,33,34)
InChIKeySYEIGTNGRUFXOF-UHFFFAOYSA-N
XLogP7.01
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.01
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-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole (CID 25255484) is 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole?
The InChIKey is SYEIGTNGRUFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-2-8-26-25(7-1)31-29(32-26)21-11-15-23(16-12-21)35-19-5-6-20-36-24-17-13-22(14-18-24)30-33-27-9-3-4-10-28(27)34-30/h1-4,7-18H,5-6,19-20H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole?
2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole has a molecular weight of 474.56 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 25255484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).