5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid

C22H16N2O6 — CID 172914500

IUPAC5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cn2c(-c3ccc(O)c(C(=O)O)c3)nc3ccccc32)ccc1O
InChIInChI=1S/C22H16N2O6/c25-18-7-5-12(9-14(18)21(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-19(26)15(10-13)22(29)30/h1-10,25-26H,11H2,(H,27,28)(H,29,30)
InChIKeyZXWDGUXUKHISIL-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.56
Rot. Bonds5

About 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid

5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid (PubChem CID 172914500) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid
PubChem CID172914500
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cn2c(-c3ccc(O)c(C(=O)O)c3)nc3ccccc32)ccc1O
InChIInChI=1S/C22H16N2O6/c25-18-7-5-12(9-14(18)21(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-19(26)15(10-13)22(29)30/h1-10,25-26H,11H2,(H,27,28)(H,29,30)
InChIKeyZXWDGUXUKHISIL-UHFFFAOYSA-N
XLogP3.56
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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1-benzyl-2-(4-fluorophenyl)benzimidazole
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2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
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CID 17001838

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid (CID 172914500) is 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid is O=C(O)c1cc(Cn2c(-c3ccc(O)c(C(=O)O)c3)nc3ccccc32)ccc1O.
What is the InChIKey of 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid?
The InChIKey is ZXWDGUXUKHISIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-18-7-5-12(9-14(18)21(27)28)11-24-17-4-2-1-3-16(17)23-20(24)13-6-8-19(26)15(10-13)22(29)30/h1-10,25-26H,11H2,(H,27,28)(H,29,30).
What are the key properties of 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid?
5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid has a molecular weight of 404.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-carboxy-4-hydroxyphenyl)benzimidazol-1-yl]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 172914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).