2-(3-chlorophenyl)-1-octylbenzimidazole

C21H25ClN2 — CID 17001958

IUPAC2-(3-chlorophenyl)-1-octylbenzimidazole
SMILESCCCCCCCCn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H25ClN2/c1-2-3-4-5-6-9-15-24-20-14-8-7-13-19(20)23-21(24)17-11-10-12-18(22)16-17/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyPVTQUHZDCHMXFV-UHFFFAOYSA-N
MW340.90 g/mol
LogP6.72
Rot. Bonds8

About 2-(3-chlorophenyl)-1-octylbenzimidazole

2-(3-chlorophenyl)-1-octylbenzimidazole (PubChem CID 17001958) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-octylbenzimidazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-octylbenzimidazole
PubChem CID17001958
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name2-(3-chlorophenyl)-1-octylbenzimidazole
SMILESCCCCCCCCn1c(-c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H25ClN2/c1-2-3-4-5-6-9-15-24-20-14-8-7-13-19(20)23-21(24)17-11-10-12-18(22)16-17/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyPVTQUHZDCHMXFV-UHFFFAOYSA-N
XLogP6.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.90
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-ol
CID 82149518
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
2-(3-chlorophenyl)-1-[3-(2-methylphenoxy)propyl]benzimidazole
CID 17002021
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
2-(2-chlorophenyl)-1-heptylbenzimidazole
CID 18878773
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-octylbenzimidazole?
The IUPAC name of 2-(3-chlorophenyl)-1-octylbenzimidazole (CID 17001958) is 2-(3-chlorophenyl)-1-octylbenzimidazole.
What is the SMILES notation for 2-(3-chlorophenyl)-1-octylbenzimidazole?
The canonical SMILES for 2-(3-chlorophenyl)-1-octylbenzimidazole is CCCCCCCCn1c(-c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 2-(3-chlorophenyl)-1-octylbenzimidazole?
The InChIKey is PVTQUHZDCHMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-2-3-4-5-6-9-15-24-20-14-8-7-13-19(20)23-21(24)17-11-10-12-18(22)16-17/h7-8,10-14,16H,2-6,9,15H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-octylbenzimidazole?
2-(3-chlorophenyl)-1-octylbenzimidazole has a molecular weight of 340.90 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-octylbenzimidazole is sourced from PubChem (CID 17001958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).