2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

C28H22N4O3 — CID 71452934

IUPAC2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H22N4O3/c1-33-19-7-3-17(4-8-19)27-29-23-13-11-21(15-25(23)31-27)35-22-12-14-24-26(16-22)32-28(30-24)18-5-9-20(34-2)10-6-18/h3-16H,1-2H3,(H,29,31)(H,30,32)
InChIKeyFYFHUGXVOKBDPB-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.58
Rot. Bonds6

About 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (PubChem CID 71452934) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
PubChem CID71452934
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H22N4O3/c1-33-19-7-3-17(4-8-19)27-29-23-13-11-21(15-25(23)31-27)35-22-12-14-24-26(16-22)32-28(30-24)18-5-9-20(34-2)10-6-18/h3-16H,1-2H3,(H,29,31)(H,30,32)
InChIKeyFYFHUGXVOKBDPB-UHFFFAOYSA-N
XLogP6.58
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The IUPAC name of 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (CID 71452934) is 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The canonical SMILES for 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is COc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The InChIKey is FYFHUGXVOKBDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-33-19-7-3-17(4-8-19)27-29-23-13-11-21(15-25(23)31-27)35-22-12-14-24-26(16-22)32-28(30-24)18-5-9-20(34-2)10-6-18/h3-16H,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole has a molecular weight of 462.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is sourced from PubChem (CID 71452934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).