3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride

C21H19Cl2N3O4 — CID 68661359

IUPAC3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride
SMILESCl.Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21
InChIInChI=1S/C21H17N3O4.2ClH/c1-24-18(13-27-16-9-5-6-14(12-16)21(25)26)22-17-10-11-19(23-20(17)24)28-15-7-3-2-4-8-15;;/h2-12H,13H2,1H3,(H,25,26);2*1H
InChIKeyWJAVKFZCMLVBSA-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.88
Rot. Bonds6

About 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride

3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride (PubChem CID 68661359) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride
PubChem CID68661359
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride
SMILESCl.Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21
InChIInChI=1S/C21H17N3O4.2ClH/c1-24-18(13-27-16-9-5-6-14(12-16)21(25)26)22-17-10-11-19(23-20(17)24)28-15-7-3-2-4-8-15;;/h2-12H,13H2,1H3,(H,25,26);2*1H
InChIKeyWJAVKFZCMLVBSA-UHFFFAOYSA-N
XLogP4.88
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride 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
3-methyl-3H-imidazo[4,5-b]pyridin-6-yl benzoate
CID 53322367
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-(2,3-Dihydro-1-benzofuran-6-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46213107
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-fluoro-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908815

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride?
The IUPAC name of 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride (CID 68661359) is 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride is Cl.Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21.
What is the InChIKey of 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride?
The InChIKey is WJAVKFZCMLVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4.2ClH/c1-24-18(13-27-16-9-5-6-14(12-16)21(25)26)22-17-10-11-19(23-20(17)24)28-15-7-3-2-4-8-15;;/h2-12H,13H2,1H3,(H,25,26);2*1H.
What are the key properties of 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride?
3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride has a molecular weight of 448.31 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid;dihydrochloride is sourced from PubChem (CID 68661359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).