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

C22H17Br2N3O4 — CID 66705863

IUPACmethyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ncc(Br)cc4Br)cc3n2C)c1
InChIInChI=1S/C22H17Br2N3O4/c1-27-19-10-16(31-21-17(24)9-14(23)11-25-21)6-7-18(19)26-20(27)12-30-15-5-3-4-13(8-15)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyIQRWMRZFUDSUAM-UHFFFAOYSA-N
MW547.20 g/mol
LogP5.65
Rot. Bonds6

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

methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate (PubChem CID 66705863) has the molecular formula C22H17Br2N3O4 and a molecular weight of 547.20 g/mol. Its IUPAC name is methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
PubChem CID66705863
Molecular FormulaC22H17Br2N3O4
Molecular Weight547.20 g/mol
Exact Mass544.96
IUPAC Namemethyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2nc3ccc(Oc4ncc(Br)cc4Br)cc3n2C)c1
InChIInChI=1S/C22H17Br2N3O4/c1-27-19-10-16(31-21-17(24)9-14(23)11-25-21)6-7-18(19)26-20(27)12-30-15-5-3-4-13(8-15)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyIQRWMRZFUDSUAM-UHFFFAOYSA-N
XLogP5.65
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.20
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 3-[[6-[(5-bromo-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705945
methyl 3-[[6-[(4-methoxy-3,5-dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 66705802
methyl 3-[[6-[(5-bromo-6-chloro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 86661626
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-(3-methoxy-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68661421
methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68662092
3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 66705841
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate (CID 66705863) is methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2nc3ccc(Oc4ncc(Br)cc4Br)cc3n2C)c1.
What is the InChIKey of methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
The InChIKey is IQRWMRZFUDSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2N3O4/c1-27-19-10-16(31-21-17(24)9-14(23)11-25-21)6-7-18(19)26-20(27)12-30-15-5-3-4-13(8-15)22(28)29-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate?
methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate has a molecular weight of 547.20 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(3,5-dibromo-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate is sourced from PubChem (CID 66705863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).