methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate

C26H26N2O2 — CID 84571429

IUPACmethyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C26H26N2O2/c1-26(2,3)21-14-12-19(13-15-21)24-27-22-10-5-6-11-23(22)28(24)17-18-8-7-9-20(16-18)25(29)30-4/h5-16H,17H2,1-4H3
InChIKeyBQPOQNHPZJSLNK-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.84
Rot. Bonds4

About methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate

methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 84571429) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID84571429
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namemethyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C26H26N2O2/c1-26(2,3)21-14-12-19(13-15-21)24-27-22-10-5-6-11-23(22)28(24)17-18-8-7-9-20(16-18)25(29)30-4/h5-16H,17H2,1-4H3
InChIKeyBQPOQNHPZJSLNK-UHFFFAOYSA-N
XLogP5.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634
N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
2-(4-tert-butylphenyl)-1-prop-2-enylbenzimidazole
CID 84571434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate (CID 84571429) is methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is BQPOQNHPZJSLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-26(2,3)21-14-12-19(13-15-21)24-27-22-10-5-6-11-23(22)28(24)17-18-8-7-9-20(16-18)25(29)30-4/h5-16H,17H2,1-4H3.
What are the key properties of methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate?
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 398.51 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 84571429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).