tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate

C26H26N2O3 — CID 15069142

IUPACtert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)31-25(30)21-9-5-4-8-20(21)19-14-12-18(13-15-19)16-28-23-11-7-6-10-22(23)27-24(28)17-29/h4-15,29H,16-17H2,1-3H3
InChIKeyXINNBRUJIKAWDD-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15069142) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15069142
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nametert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C26H26N2O3/c1-26(2,3)31-25(30)21-9-5-4-8-20(21)19-14-12-18(13-15-19)16-28-23-11-7-6-10-22(23)27-24(28)17-29/h4-15,29H,16-17H2,1-3H3
InChIKeyXINNBRUJIKAWDD-UHFFFAOYSA-N
XLogP5.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
tert-butyl 2-[4-[[2-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069176
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479283
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
tert-butyl 2-[4-[[6-(2-oxopiperidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15069142) is tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is XINNBRUJIKAWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2,3)31-25(30)21-9-5-4-8-20(21)19-14-12-18(13-15-19)16-28-23-11-7-6-10-22(23)27-24(28)17-29/h4-15,29H,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 414.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15069142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).