2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole

C29H42N2O2 — CID 22420496

IUPAC2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H42N2O2/c1-5-9-13-22(7-3)20-32-24-17-18-28(33-21-23(8-4)14-10-6-2)25(19-24)29-30-26-15-11-12-16-27(26)31-29/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3,(H,30,31)
InChIKeyJUGBPZZBKNPIAY-UHFFFAOYSA-N
MW450.67 g/mol
LogP8.42
Rot. Bonds15

About 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole

2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole (PubChem CID 22420496) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole
PubChem CID22420496
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole
SMILESCCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C29H42N2O2/c1-5-9-13-22(7-3)20-32-24-17-18-28(33-21-23(8-4)14-10-6-2)25(19-24)29-30-26-15-11-12-16-27(26)31-29/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3,(H,30,31)
InChIKeyJUGBPZZBKNPIAY-UHFFFAOYSA-N
XLogP8.42
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-butoxy-5-(4-methylphenyl)phenyl]-1H-benzimidazole
CID 168554882
2-(2-methyl-4-propoxyphenyl)-1H-benzimidazole
CID 168553695
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
CID 101028843
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
2-[2-[5-[2-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 25255578
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
2-[2-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 168554417
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
CID 177460870

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole (CID 22420496) is 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole is CCCCC(CC)COc1ccc(OCC(CC)CCCC)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole?
The InChIKey is JUGBPZZBKNPIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-5-9-13-22(7-3)20-32-24-17-18-28(33-21-23(8-4)14-10-6-2)25(19-24)29-30-26-15-11-12-16-27(26)31-29/h11-12,15-19,22-23H,5-10,13-14,20-21H2,1-4H3,(H,30,31).
What are the key properties of 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole?
2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole has a molecular weight of 450.67 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(2-ethylhexoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 22420496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).