1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole

C17H16Cl2N2 — CID 68599548

IUPAC1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
SMILESClCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H16Cl2N2/c18-11-3-4-12-21-16-6-2-1-5-15(16)20-17(21)13-7-9-14(19)10-8-13/h1-2,5-10H,3-4,11-12H2
InChIKeyPHNDPYQUQVWENU-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.38
Rot. Bonds5

About 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole

1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole (PubChem CID 68599548) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole.

Molecular Properties

Compound Name1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
PubChem CID68599548
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
SMILESClCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H16Cl2N2/c18-11-3-4-12-21-16-6-2-1-5-15(16)20-17(21)13-7-9-14(19)10-8-13/h1-2,5-10H,3-4,11-12H2
InChIKeyPHNDPYQUQVWENU-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(4-phenoxybutyl)benzimidazole
CID 18879129
1-[4-(2-chlorophenoxy)butyl]-2-(4-chlorophenyl)benzimidazole
CID 17001082
2-(4-chlorophenyl)-1-(2-phenylethyl)benzimidazole
CID 5095173
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
2-(4-chlorophenyl)-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 17001033
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
2-(4-chlorophenyl)-3-(3-chloropropyl)imidazo[1,2-a]benzimidazole
CID 3374476
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole?
The IUPAC name of 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole (CID 68599548) is 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole.
What is the SMILES notation for 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole?
The canonical SMILES for 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole is ClCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole?
The InChIKey is PHNDPYQUQVWENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c18-11-3-4-12-21-16-6-2-1-5-15(16)20-17(21)13-7-9-14(19)10-8-13/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole?
1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole has a molecular weight of 319.24 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole is sourced from PubChem (CID 68599548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).