3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid

C18H18N2O3 — CID 141482753

IUPAC3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-c2nc3ccccc3[nH]2)c1O
InChIInChI=1S/C18H18N2O3/c1-18(2,3)12-9-10(17(22)23)8-11(15(12)21)16-19-13-6-4-5-7-14(13)20-16/h4-9,21H,1-3H3,(H,19,20)(H,22,23)
InChIKeyLPSMVCYYXDYQNB-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.93
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid

3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid (PubChem CID 141482753) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
PubChem CID141482753
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-c2nc3ccccc3[nH]2)c1O
InChIInChI=1S/C18H18N2O3/c1-18(2,3)12-9-10(17(22)23)8-11(15(12)21)16-19-13-6-4-5-7-14(13)20-16/h4-9,21H,1-3H3,(H,19,20)(H,22,23)
InChIKeyLPSMVCYYXDYQNB-UHFFFAOYSA-N
XLogP3.93
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)terephthalic acid
CID 6395633
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2,6-bis(1H-benzimidazol-2-yl)-4-[3,5-bis(1H-benzimidazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797671
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 1383157
3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid
CID 175388767
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 11200714
2-(1H-benzimidazol-2-yl)-4-iodo-6-methylphenol
CID 168554061
2-(2-methylsulfanylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 79217746
2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 156760820
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
4-(1H-benzimidazol-2-yl)-2,6-dibromobenzene-1,3-diol
CID 136781810
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
CID 139060997

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid (CID 141482753) is 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid is CC(C)(C)c1cc(C(=O)O)cc(-c2nc3ccccc3[nH]2)c1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The InChIKey is LPSMVCYYXDYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(2,3)12-9-10(17(22)23)8-11(15(12)21)16-19-13-6-4-5-7-14(13)20-16/h4-9,21H,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid is sourced from PubChem (CID 141482753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).