1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

C27H28Cl2N2O2 — CID 16997229

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-27(2,3)19-9-12-21(13-10-19)32-16-6-15-31-24-8-5-4-7-23(24)30-26(31)18-33-25-14-11-20(28)17-22(25)29/h4-5,7-14,17H,6,15-16,18H2,1-3H3
InChIKeyPUZGUWZVYPEPRS-UHFFFAOYSA-N
MW483.44 g/mol
LogP7.69
Rot. Bonds8

About 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (PubChem CID 16997229) has the molecular formula C27H28Cl2N2O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
PubChem CID16997229
Molecular FormulaC27H28Cl2N2O2
Molecular Weight483.44 g/mol
Exact Mass482.15
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C27H28Cl2N2O2/c1-27(2,3)19-9-12-21(13-10-19)32-16-6-15-31-24-8-5-4-7-23(24)30-26(31)18-33-25-14-11-20(28)17-22(25)29/h4-5,7-14,17H,6,15-16,18H2,1-3H3
InChIKeyPUZGUWZVYPEPRS-UHFFFAOYSA-N
XLogP7.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.69
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

1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997224
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248
2-[(2,4-dichlorophenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997233
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
2-[(2,4-dichlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 3107569
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997200
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (CID 16997229) is 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is CC(C)(C)c1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The InChIKey is PUZGUWZVYPEPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2/c1-27(2,3)19-9-12-21(13-10-19)32-16-6-15-31-24-8-5-4-7-23(24)30-26(31)18-33-25-14-11-20(28)17-22(25)29/h4-5,7-14,17H,6,15-16,18H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole has a molecular weight of 483.44 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).