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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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
2-(1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 242962
(E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-((2-fluorobenzyl)oxy)-3-methoxyphenyl)acrylonitrile
CID 5711811
(2E)-2-(1H-benzimidazol-2-yl)-3-{4-[(4-fluorobenzyl)oxy]-3-methoxyphenyl}prop-2-enenitrile
CID 5292916
2-(4-butoxyphenyl)-1H-benzimidazole
CID 5176717
4-(1H-Benzoimidazol-2-yl)-2-methoxy-phenol
CID 345687
2-(3,4-dimethoxyphenyl)-1H-benzimidazole
CID 345698
2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 1388581
2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2789834
2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 2793031
2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 2851255
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2860241

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).