1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

C26H27ClN2O4 — CID 17001619

IUPAC1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C26H27ClN2O4/c1-30-23-16-18(17-24(31-2)25(23)32-3)26-28-20-11-5-6-12-21(20)29(26)14-8-9-15-33-22-13-7-4-10-19(22)27/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3
InChIKeyOAKUUDSYNJCBHA-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.24
Rot. Bonds10

About 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 17001619) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID17001619
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C26H27ClN2O4/c1-30-23-16-18(17-24(31-2)25(23)32-3)26-28-20-11-5-6-12-21(20)29(26)14-8-9-15-33-22-13-7-4-10-19(22)27/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3
InChIKeyOAKUUDSYNJCBHA-UHFFFAOYSA-N
XLogP6.24
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001614
1-[4-(2-chlorophenoxy)butyl]-2-(4-chlorophenyl)benzimidazole
CID 17001082
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
1-[3-(2-methoxyphenoxy)propyl]-2-phenylbenzimidazole
CID 17000531
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
2-(4-chlorophenyl)-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 17001033
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
CID 17001450
2-(2-chlorophenyl)-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 17002175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 17001619) is 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccccc3n2CCCCOc2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is OAKUUDSYNJCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-30-23-16-18(17-24(31-2)25(23)32-3)26-28-20-11-5-6-12-21(20)29(26)14-8-9-15-33-22-13-7-4-10-19(22)27/h4-7,10-13,16-17H,8-9,14-15H2,1-3H3.
What are the key properties of 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 466.97 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 17001619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).