3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C22H18BrN3O5 — CID 66705841

IUPAC3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1nc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1Br
InChIInChI=1S/C22H18BrN3O5/c1-26-18-11-15(31-20-9-7-16(23)21(25-20)29-2)6-8-17(18)24-19(26)12-30-14-5-3-4-13(10-14)22(27)28/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyRHORNNNBIHQQOW-UHFFFAOYSA-N
MW484.31 g/mol
LogP4.81
Rot. Bonds7

About 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 66705841) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID66705841
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1nc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1Br
InChIInChI=1S/C22H18BrN3O5/c1-26-18-11-15(31-20-9-7-16(23)21(25-20)29-2)6-8-17(18)24-19(26)12-30-14-5-3-4-13(10-14)22(27)28/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyRHORNNNBIHQQOW-UHFFFAOYSA-N
XLogP4.81
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 86661626
3-[[6-(3-fluoro-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662136
3-[[6-(3-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661621
3-[[1-methyl-6-[(2-methyl-3-pyridinyl)oxy]benzimidazol-2-yl]methoxy]benzoic acid
CID 162643736
methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705863
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662055
3-[[6-(4-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662065
methyl 3-[[6-[(5-bromo-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705945
methyl 3-[[6-(3-methoxy-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68661421
methyl 3-[[6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705802
methyl 3-[[1-methyl-6-(2-methylphenoxy)benzimidazol-2-yl]methoxy]benzoate
CID 68661526

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 66705841) is 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is COc1nc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1Br.
What is the InChIKey of 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is RHORNNNBIHQQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-26-18-11-15(31-20-9-7-16(23)21(25-20)29-2)6-8-17(18)24-19(26)12-30-14-5-3-4-13(10-14)22(27)28/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 484.31 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 66705841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).