methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate

C22H17BrClN3O4 — CID 86661626

IUPACmethyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(Br)c(Cl)n4)cc3n2C)c1
InChIInChI=1S/C22H17BrClN3O4/c1-27-18-11-15(31-20-9-7-16(23)21(24)26-20)6-8-17(18)25-19(27)12-30-14-5-3-4-13(10-14)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyMMOSHHFMDJUIFE-UHFFFAOYSA-N
MW502.75 g/mol
LogP5.54
Rot. Bonds6

About methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate

methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate (PubChem CID 86661626) has the molecular formula C22H17BrClN3O4 and a molecular weight of 502.75 g/mol. Its IUPAC name is methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
PubChem CID86661626
Molecular FormulaC22H17BrClN3O4
Molecular Weight502.75 g/mol
Exact Mass501.01
IUPAC Namemethyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(Br)c(Cl)n4)cc3n2C)c1
InChIInChI=1S/C22H17BrClN3O4/c1-27-18-11-15(31-20-9-7-16(23)21(24)26-20)6-8-17(18)25-19(27)12-30-14-5-3-4-13(10-14)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyMMOSHHFMDJUIFE-UHFFFAOYSA-N
XLogP5.54
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705863
3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 66705841
methyl 3-[[6-[(5-bromo-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705945
methyl 3-[[6-[3-(dimethylamino)phenoxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68661388
methyl 3-[[1-methyl-6-(2-methylphenoxy)benzimidazol-2-yl]methoxy]benzoate
CID 68661526
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238
methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68662092
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
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
methyl 2-methyl-3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoate
CID 68970988
3-[[6-(3-fluoro-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662136

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate (CID 86661626) is methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2nc3ccc(Oc4ccc(Br)c(Cl)n4)cc3n2C)c1.
What is the InChIKey of methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The InChIKey is MMOSHHFMDJUIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O4/c1-27-18-11-15(31-20-9-7-16(23)21(24)26-20)6-8-17(18)25-19(27)12-30-14-5-3-4-13(10-14)22(28)29-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate has a molecular weight of 502.75 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate is sourced from PubChem (CID 86661626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).