2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole

C26H17BrN4O2 — CID 155968817

IUPAC2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc2cc(-c3nnc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)o3)ccc2c1
InChIInChI=1S/C26H17BrN4O2/c27-20-10-7-17-13-19(6-5-18(17)14-20)26-31-30-24(33-26)15-32-21-11-8-16(9-12-21)25-28-22-3-1-2-4-23(22)29-25/h1-14H,15H2,(H,28,29)
InChIKeyCYJDCWBIGUQYQR-UHFFFAOYSA-N
MW497.35 g/mol
LogP6.77
Rot. Bonds5

About 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole

2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole (PubChem CID 155968817) has the molecular formula C26H17BrN4O2 and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole
PubChem CID155968817
Molecular FormulaC26H17BrN4O2
Molecular Weight497.35 g/mol
Exact Mass496.05
IUPAC Name2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole
SMILESBrc1ccc2cc(-c3nnc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)o3)ccc2c1
InChIInChI=1S/C26H17BrN4O2/c27-20-10-7-17-13-19(6-5-18(17)14-20)26-31-30-24(33-26)15-32-21-11-8-16(9-12-21)25-28-22-3-1-2-4-23(22)29-25/h1-14H,15H2,(H,28,29)
InChIKeyCYJDCWBIGUQYQR-UHFFFAOYSA-N
XLogP6.77
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
2-(4-phenylmethoxyphenyl)-1H-benzimidazole
CID 159450012
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[2-(4-phenylmethoxyphenoxy)ethoxy]phenyl]-1H-benzimidazole
CID 168555593
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
2-[4-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 168553496
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole (CID 155968817) is 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole is Brc1ccc2cc(-c3nnc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)o3)ccc2c1.
What is the InChIKey of 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole?
The InChIKey is CYJDCWBIGUQYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN4O2/c27-20-10-7-17-13-19(6-5-18(17)14-20)26-31-30-24(33-26)15-32-21-11-8-16(9-12-21)25-28-22-3-1-2-4-23(22)29-25/h1-14H,15H2,(H,28,29).
What are the key properties of 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole?
2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole has a molecular weight of 497.35 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-5-(6-bromonaphthalen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 155968817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).