1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole

C27H29ClN2O2 — CID 16998683

IUPAC1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCC(C)c1ccc(OCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-20(2)21-9-13-24(14-10-21)32-19-27-29-25-7-3-4-8-26(25)30(27)17-5-6-18-31-23-15-11-22(28)12-16-23/h3-4,7-16,20H,5-6,17-19H2,1-2H3
InChIKeyJRVCVFXCQQVBIU-UHFFFAOYSA-N
MW448.99 g/mol
LogP7.25
Rot. Bonds10

About 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole

1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole (PubChem CID 16998683) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
PubChem CID16998683
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCC(C)c1ccc(OCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-20(2)21-9-13-24(14-10-21)32-19-27-29-25-7-3-4-8-26(25)30(27)17-5-6-18-31-23-15-11-22(28)12-16-23/h3-4,7-16,20H,5-6,17-19H2,1-2H3
InChIKeyJRVCVFXCQQVBIU-UHFFFAOYSA-N
XLogP7.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
2-(4-chlorophenyl)-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979515
2-[(4-chlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879299
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995600
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280
2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242419
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
2-ethyl-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996424
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole (CID 16998683) is 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole is CC(C)c1ccc(OCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole?
The InChIKey is JRVCVFXCQQVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-20(2)21-9-13-24(14-10-21)32-19-27-29-25-7-3-4-8-26(25)30(27)17-5-6-18-31-23-15-11-22(28)12-16-23/h3-4,7-16,20H,5-6,17-19H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole?
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole has a molecular weight of 448.99 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).