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

C21H15ClFN3O4 — CID 46908815

IUPAC3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3F)cc21
InChIInChI=1S/C21H15ClFN3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28)
InChIKeyWXUQREAZTHUSGZ-UHFFFAOYSA-N
MW427.82 g/mol
LogP4.83
Rot. Bonds6

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

3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 46908815) has the molecular formula C21H15ClFN3O4 and a molecular weight of 427.82 g/mol. Its IUPAC name is 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID46908815
Molecular FormulaC21H15ClFN3O4
Molecular Weight427.82 g/mol
Exact Mass427.07
IUPAC Name3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3F)cc21
InChIInChI=1S/C21H15ClFN3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28)
InChIKeyWXUQREAZTHUSGZ-UHFFFAOYSA-N
XLogP4.83
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-{[6-(4-Chloro-3-fluorophenoxy)-1-methyl-1h-benzimidazol-2-yl]methoxy}benzoic acid
CID 25115504
3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid
CID 46908905
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552745
2-[4-[[3-(4-Chlorophenyl)-2-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845265
3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507
3-({6-[(3-Chloropyridin-2-yl)oxy]-1-methyl-1H-benzimidazol-2-yl}methoxy)benzoic acid
CID 46908722
3-[[6-[(5,6-Dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908814
3-[[6-[(5-Chloro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908816
3-[[6-[(3,5-Dichloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908817

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 46908815) is 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3F)cc21.
What is the InChIKey of 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is WXUQREAZTHUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4/c1-26-18-9-15(30-20-16(23)8-13(22)10-24-20)5-6-17(18)25-19(26)11-29-14-4-2-3-12(7-14)21(27)28/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 427.82 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).