2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole

C20H24N2O2 — CID 168553618

IUPAC2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole
SMILESCCCCCCOc1c(OC)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N2O2/c1-3-4-5-8-14-24-19-15(10-9-13-18(19)23-2)20-21-16-11-6-7-12-17(16)22-20/h6-7,9-13H,3-5,8,14H2,1-2H3,(H,21,22)
InChIKeyWCOSPZAKLQMTTP-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.20
Rot. Bonds8

About 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole

2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole (PubChem CID 168553618) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole
PubChem CID168553618
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole
SMILESCCCCCCOc1c(OC)cccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N2O2/c1-3-4-5-8-14-24-19-15(10-9-13-18(19)23-2)20-21-16-11-6-7-12-17(16)22-20/h6-7,9-13H,3-5,8,14H2,1-2H3,(H,21,22)
InChIKeyWCOSPZAKLQMTTP-UHFFFAOYSA-N
XLogP5.20
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole (CID 168553618) is 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole is CCCCCCOc1c(OC)cccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole?
The InChIKey is WCOSPZAKLQMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-4-5-8-14-24-19-15(10-9-13-18(19)23-2)20-21-16-11-6-7-12-17(16)22-20/h6-7,9-13H,3-5,8,14H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole?
2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole has a molecular weight of 324.42 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 168553618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).