2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol

C26H28N2O2 — CID 164984097

IUPAC2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(C)Oc1ccc(-n2cnc3cc(C)c(-c4ccc(C(C)(C)O)cc4)cc32)cc1
InChIInChI=1S/C26H28N2O2/c1-17(2)30-22-12-10-21(11-13-22)28-16-27-24-14-18(3)23(15-25(24)28)19-6-8-20(9-7-19)26(4,5)29/h6-17,29H,1-5H3/i1D3,17D
InChIKeyPYFZFYFWPBMZIC-LCJPYDMBSA-N
MW404.55 g/mol
LogP6.02
Rot. Bonds6

About 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol

2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 164984097) has the molecular formula C26H28N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID164984097
Molecular FormulaC26H28N2O2
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(C)Oc1ccc(-n2cnc3cc(C)c(-c4ccc(C(C)(C)O)cc4)cc32)cc1
InChIInChI=1S/C26H28N2O2/c1-17(2)30-22-12-10-21(11-13-22)28-16-27-24-14-18(3)23(15-25(24)28)19-6-8-20(9-7-19)26(4,5)29/h6-17,29H,1-5H3/i1D3,17D
InChIKeyPYFZFYFWPBMZIC-LCJPYDMBSA-N
XLogP6.02
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-methyl-3-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]phenyl]propan-2-ol
CID 146659111
6-bromo-5-methyl-1-(4-propan-2-yloxyphenyl)benzimidazole
CID 134179369
[1-hydroxy-1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethyl] formate
CID 123243241
1,6-bis(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridine;6-(1H-indol-5-yl)-1-(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridine;1-[4-[1-(4-propan-2-yloxyphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]ethanone;bis(2-[4-[9-(4-propan-2-yloxyphenyl)purin-2-yl]phenyl]propan-2-ol)
CID 167697970
[4-[3-(4-methoxyphenyl)benzimidazol-5-yl]phenyl]methanol
CID 139571338
5-[(Z)-2-[4-(2-fluoropropan-2-yl)phenyl]ethenyl]-1-(4-propan-2-yloxyphenyl)benzimidazole;1-(4-propan-2-yloxyphenyl)-5-[(Z)-2-(4-prop-1-en-2-ylphenyl)ethenyl]benzimidazole
CID 162205453
6-(4-chloro-2-methylphenyl)-1-[4-(difluoromethoxy)phenyl]imidazo[4,5-c]pyridine
CID 164625204
2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-1,1,1-trideuteriopropan-2-ol
CID 58349897
1-[4-[2-[1-(4-propan-2-yloxyphenyl)benzimidazol-5-yl]ethenyl]phenyl]ethanol
CID 123252574
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
1,6-bis(4-propan-2-yloxyphenyl)benzotriazole;3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyrimidine;3,5-bis(4-propan-2-yloxyphenyl)imidazo[4,5-b]pyridine;5-methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole;7-methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 167569590
2-[1-[3-(6-chloro-2-fluoro-3-methylphenyl)phenyl]benzimidazol-5-yl]propan-2-ol
CID 67152290

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol (CID 164984097) is 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol is [2H]C([2H])([2H])C([2H])(C)Oc1ccc(-n2cnc3cc(C)c(-c4ccc(C(C)(C)O)cc4)cc32)cc1.
What is the InChIKey of 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is PYFZFYFWPBMZIC-LCJPYDMBSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17(2)30-22-12-10-21(11-13-22)28-16-27-24-14-18(3)23(15-25(24)28)19-6-8-20(9-7-19)26(4,5)29/h6-17,29H,1-5H3/i1D3,17D.
What are the key properties of 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol?
2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 404.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-3-[4-(1,1,1,2-tetradeuteriopropan-2-yloxy)phenyl]benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 164984097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).