6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole

C19H19BrN2O3 — CID 103597099

IUPAC6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccc(Br)cc3[nH]2)ccc1OCC1CCCO1
InChIInChI=1S/C19H19BrN2O3/c1-23-18-9-12(4-7-17(18)25-11-14-3-2-8-24-14)19-21-15-6-5-13(20)10-16(15)22-19/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyILQBSTQWUZWYET-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.56
Rot. Bonds5

About 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole

6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole (PubChem CID 103597099) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole
PubChem CID103597099
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccc(Br)cc3[nH]2)ccc1OCC1CCCO1
InChIInChI=1S/C19H19BrN2O3/c1-23-18-9-12(4-7-17(18)25-11-14-3-2-8-24-14)19-21-15-6-5-13(20)10-16(15)22-19/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyILQBSTQWUZWYET-UHFFFAOYSA-N
XLogP4.56
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole (CID 103597099) is 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole is COc1cc(-c2nc3ccc(Br)cc3[nH]2)ccc1OCC1CCCO1.
What is the InChIKey of 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole?
The InChIKey is ILQBSTQWUZWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-23-18-9-12(4-7-17(18)25-11-14-3-2-8-24-14)19-21-15-6-5-13(20)10-16(15)22-19/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22).
What are the key properties of 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole?
6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole has a molecular weight of 403.28 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 103597099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).