2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole

C27H30N2O3 — CID 17001460

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C27H30N2O3/c1-19-11-13-24(20(2)17-19)32-16-8-7-15-29-23-10-6-5-9-22(23)28-27(29)21-12-14-25(30-3)26(18-21)31-4/h5-6,9-14,17-18H,7-8,15-16H2,1-4H3
InChIKeyBVNGOFANZDIFEQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.20
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole

2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole (PubChem CID 17001460) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
PubChem CID17001460
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C27H30N2O3/c1-19-11-13-24(20(2)17-19)32-16-8-7-15-29-23-10-6-5-9-22(23)28-27(29)21-12-14-25(30-3)26(18-21)31-4/h5-6,9-14,17-18H,7-8,15-16H2,1-4H3
InChIKeyBVNGOFANZDIFEQ-UHFFFAOYSA-N
XLogP6.20
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
CID 17001450
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
1-[2-(2-methoxyphenoxy)ethyl]-2-(3-methylphenyl)benzimidazole
CID 17000783
2-(3-bromophenyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 17001900
1-[4-(2,4-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995939

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole (CID 17001460) is 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole is COc1ccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The InChIKey is BVNGOFANZDIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19-11-13-24(20(2)17-19)32-16-8-7-15-29-23-10-6-5-9-22(23)28-27(29)21-12-14-25(30-3)26(18-21)31-4/h5-6,9-14,17-18H,7-8,15-16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole has a molecular weight of 430.55 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 17001460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).