3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid

C23H21N3O4 — CID 68661986

IUPAC3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1
InChIInChI=1S/C23H21N3O4/c1-14-9-15(2)11-18(10-14)30-21-8-7-19-22(25-21)26(3)20(24-19)13-29-17-6-4-5-16(12-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyCUMFGWIRHJJSSZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.65
Rot. Bonds6

About 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid

3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid (PubChem CID 68661986) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid
PubChem CID68661986
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1
InChIInChI=1S/C23H21N3O4/c1-14-9-15(2)11-18(10-14)30-21-8-7-19-22(25-21)26(3)20(24-19)13-29-17-6-4-5-16(12-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyCUMFGWIRHJJSSZ-UHFFFAOYSA-N
XLogP4.65
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid (CID 68661986) is 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid is Cc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1.
What is the InChIKey of 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid?
The InChIKey is CUMFGWIRHJJSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-9-15(2)11-18(10-14)30-21-8-7-19-22(25-21)26(3)20(24-19)13-29-17-6-4-5-16(12-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid?
3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-dimethylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68661986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).