5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole

C16H14Cl2N2O — CID 82005589

IUPAC5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C16H14Cl2N2O/c1-2-6-21-11-5-3-4-10(7-11)16-19-14-8-12(17)13(18)9-15(14)20-16/h3-5,7-9H,2,6H2,1H3,(H,19,20)
InChIKeyVIEIYMRVMYZUHW-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.33
Rot. Bonds4

About 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole

5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole (PubChem CID 82005589) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
PubChem CID82005589
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole
SMILESCCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C16H14Cl2N2O/c1-2-6-21-11-5-3-4-10(7-11)16-19-14-8-12(17)13(18)9-15(14)20-16/h3-5,7-9H,2,6H2,1H3,(H,19,20)
InChIKeyVIEIYMRVMYZUHW-UHFFFAOYSA-N
XLogP5.33
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole (CID 82005589) is 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole is CCCOc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole?
The InChIKey is VIEIYMRVMYZUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-2-6-21-11-5-3-4-10(7-11)16-19-14-8-12(17)13(18)9-15(14)20-16/h3-5,7-9H,2,6H2,1H3,(H,19,20).
What are the key properties of 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole?
5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole has a molecular weight of 321.21 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(3-propoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 82005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).