1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole

C27H29ClN2O3 — CID 16998558

IUPAC1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
SMILESCOc1ccc(OCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-19-16-23(17-20(2)27(19)28)32-15-7-6-14-30-25-9-5-4-8-24(25)29-26(30)18-33-22-12-10-21(31-3)11-13-22/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3
InChIKeyUZFMOMAJCFPZBX-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.75
Rot. Bonds10

About 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole

1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole (PubChem CID 16998558) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
PubChem CID16998558
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
SMILESCOc1ccc(OCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C27H29ClN2O3/c1-19-16-23(17-20(2)27(19)28)32-15-7-6-14-30-25-9-5-4-8-24(25)29-26(30)18-33-22-12-10-21(31-3)11-13-22/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3
InChIKeyUZFMOMAJCFPZBX-UHFFFAOYSA-N
XLogP6.75
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997345
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994125
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 16996402
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
2-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996931
2-[(2-methoxyphenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997524

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole (CID 16998558) is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole is COc1ccc(OCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole?
The InChIKey is UZFMOMAJCFPZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-19-16-23(17-20(2)27(19)28)32-15-7-6-14-30-25-9-5-4-8-24(25)29-26(30)18-33-22-12-10-21(31-3)11-13-22/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole?
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole has a molecular weight of 464.99 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).