2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole

C16H13Cl3N2O — CID 69243117

IUPAC2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
SMILESCCCOc1ccc(-n2c(Cl)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H13Cl3N2O/c1-2-7-22-11-5-3-10(4-6-11)21-15-9-13(18)12(17)8-14(15)20-16(21)19/h3-6,8-9H,2,7H2,1H3
InChIKeyHJKAYQPURHKJSN-UHFFFAOYSA-N
MW355.65 g/mol
LogP5.77
Rot. Bonds4

About 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole

2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole (PubChem CID 69243117) has the molecular formula C16H13Cl3N2O and a molecular weight of 355.65 g/mol. Its IUPAC name is 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
PubChem CID69243117
Molecular FormulaC16H13Cl3N2O
Molecular Weight355.65 g/mol
Exact Mass354.01
IUPAC Name2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
SMILESCCCOc1ccc(-n2c(Cl)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H13Cl3N2O/c1-2-7-22-11-5-3-10(4-6-11)21-15-9-13(18)12(17)8-14(15)20-16(21)19/h3-6,8-9H,2,7H2,1H3
InChIKeyHJKAYQPURHKJSN-UHFFFAOYSA-N
XLogP5.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole?
The IUPAC name of 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole (CID 69243117) is 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole.
What is the SMILES notation for 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole?
The canonical SMILES for 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole is CCCOc1ccc(-n2c(Cl)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole?
The InChIKey is HJKAYQPURHKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O/c1-2-7-22-11-5-3-10(4-6-11)21-15-9-13(18)12(17)8-14(15)20-16(21)19/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole?
2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole has a molecular weight of 355.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole is sourced from PubChem (CID 69243117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).