tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate

C32H38N2O2 — CID 67572548

IUPACtert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCc1cc2nc(CC(C)(C)C)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C32H38N2O2/c1-21-17-27-28(18-22(21)2)34(29(33-27)19-31(3,4)5)20-23-13-15-24(16-14-23)25-11-9-10-12-26(25)30(35)36-32(6,7)8/h9-18H,19-20H2,1-8H3
InChIKeyHOJKCGUTNJOILT-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.91
Rot. Bonds5

About tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67572548) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67572548
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Nametert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCc1cc2nc(CC(C)(C)C)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C32H38N2O2/c1-21-17-27-28(18-22(21)2)34(29(33-27)19-31(3,4)5)20-23-13-15-24(16-14-23)25-11-9-10-12-26(25)30(35)36-32(6,7)8/h9-18H,19-20H2,1-8H3
InChIKeyHOJKCGUTNJOILT-UHFFFAOYSA-N
XLogP7.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67572548) is tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate is Cc1cc2nc(CC(C)(C)C)n(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)c2cc1C.
What is the InChIKey of tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is HOJKCGUTNJOILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-21-17-27-28(18-22(21)2)34(29(33-27)19-31(3,4)5)20-23-13-15-24(16-14-23)25-11-9-10-12-26(25)30(35)36-32(6,7)8/h9-18H,19-20H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 482.67 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(2,2-dimethylpropyl)-5,6-dimethylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67572548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).