2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole

C21H17BrN2O2 — CID 168554164

IUPAC2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1COc1ccccc1Br
InChIInChI=1S/C21H17BrN2O2/c1-25-19-11-10-14(21-23-17-7-3-4-8-18(17)24-21)12-15(19)13-26-20-9-5-2-6-16(20)22/h2-12H,13H2,1H3,(H,23,24)
InChIKeyRCNSCQUKWLUAFJ-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.58
Rot. Bonds5

About 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole

2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole (PubChem CID 168554164) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
PubChem CID168554164
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1COc1ccccc1Br
InChIInChI=1S/C21H17BrN2O2/c1-25-19-11-10-14(21-23-17-7-3-4-8-18(17)24-21)12-15(19)13-26-20-9-5-2-6-16(20)22/h2-12H,13H2,1H3,(H,23,24)
InChIKeyRCNSCQUKWLUAFJ-UHFFFAOYSA-N
XLogP5.58
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144
2-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168555101
2-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168554121
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116
7-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]methoxy]quinoline
CID 168554862
2-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168555287
2-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1H-benzimidazole
CID 168555028
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
4-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]methyl]thiomorpholine
CID 168554741
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-[3-methoxy-4-(2-phenylethoxy)phenyl]-1H-benzimidazole
CID 19224113
4-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]methyl]-3,5-dimethyl-1,2-oxazole
CID 168554839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole (CID 168554164) is 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole is COc1ccc(-c2nc3ccccc3[nH]2)cc1COc1ccccc1Br.
What is the InChIKey of 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole?
The InChIKey is RCNSCQUKWLUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c1-25-19-11-10-14(21-23-17-7-3-4-8-18(17)24-21)12-15(19)13-26-20-9-5-2-6-16(20)22/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole?
2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole has a molecular weight of 409.28 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole is sourced from PubChem (CID 168554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).