1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole

C25H25ClN2O3 — CID 17001450

IUPAC1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C25H25ClN2O3/c1-17-15-19(10-11-20(17)26)31-14-6-13-28-22-8-5-4-7-21(22)27-25(28)18-9-12-23(29-2)24(16-18)30-3/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyXKKGJIYQHIOORR-UHFFFAOYSA-N
MW436.94 g/mol
LogP6.15
Rot. Bonds8

About 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole

1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole (PubChem CID 17001450) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
PubChem CID17001450
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C25H25ClN2O3/c1-17-15-19(10-11-20(17)26)31-14-6-13-28-22-8-5-4-7-21(22)27-25(28)18-9-12-23(29-2)24(16-18)30-3/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyXKKGJIYQHIOORR-UHFFFAOYSA-N
XLogP6.15
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.15
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

2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-methylphenyl)benzimidazole
CID 17000788
2-(3,4-dimethoxyphenyl)-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 17001430
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-chlorophenyl)benzimidazole
CID 17002010
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
2-(4-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879176
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987436
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976937
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole (CID 17001450) is 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole is COc1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)cc1OC.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole?
The InChIKey is XKKGJIYQHIOORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-17-15-19(10-11-20(17)26)31-14-6-13-28-22-8-5-4-7-21(22)27-25(28)18-9-12-23(29-2)24(16-18)30-3/h4-5,7-12,15-16H,6,13-14H2,1-3H3.
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole?
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole has a molecular weight of 436.94 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)propyl]-2-(3,4-dimethoxyphenyl)benzimidazole is sourced from PubChem (CID 17001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).