alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid

C31H37N3O3 — CID 192626

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetic acid
SMILESCCCC1=CC(=CC(=C1OC(C2=CC=CC=C2)C(=O)O)CCC)CN3C(=NC4=C3N=C(C=C4C)C)CC
InChIInChI=1S/C31H37N3O3/c1-6-12-24-17-22(19-34-26(8-3)33-27-20(4)16-21(5)32-30(27)34)18-25(13-7-2)28(24)37-29(31(35)36)23-14-10-9-11-15-23/h9-11,14-18,29H,6-8,12-13,19H2,1-5H3,(H,35,36)
InChIKeyOOYQGDVIRBFSHS-UHFFFAOYSA-N
MW499.60 g/mol
LogP7.80
Rot. Bonds11

About alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid

alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid (PubChem CID 192626) has the molecular formula C31H37N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Namealpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid
PubChem CID192626
Molecular FormulaC31H37N3O3
Molecular Weight499.60 g/mol
Exact Mass499.28
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetic acid
SMILESCCCC1=CC(=CC(=C1OC(C2=CC=CC=C2)C(=O)O)CCC)CN3C(=NC4=C3N=C(C=C4C)C)CC
InChIInChI=1S/C31H37N3O3/c1-6-12-24-17-22(19-34-26(8-3)33-27-20(4)16-21(5)32-30(27)34)18-25(13-7-2)28(24)37-29(31(35)36)23-14-10-9-11-15-23/h9-11,14-18,29H,6-8,12-13,19H2,1-5H3,(H,35,36)
InChIKeyOOYQGDVIRBFSHS-UHFFFAOYSA-N
XLogP7.80
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity698

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid?
The IUPAC name of alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid (CID 192626) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetic acid.
What is the SMILES notation for alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid?
The canonical SMILES for alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid is CCCC1=CC(=CC(=C1OC(C2=CC=CC=C2)C(=O)O)CCC)CN3C(=NC4=C3N=C(C=C4C)C)CC.
What is the InChIKey of alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid?
The InChIKey is OOYQGDVIRBFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-6-12-24-17-22(19-34-26(8-3)33-27-20(4)16-21(5)32-30(27)34)18-25(13-7-2)28(24)37-29(31(35)36)23-14-10-9-11-15-23/h9-11,14-18,29H,6-8,12-13,19H2,1-5H3,(H,35,36).
What are the key properties of alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid?
alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid has a molecular weight of 499.60 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-((1-((2-Ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)phenylacetic acid is sourced from PubChem (CID 192626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).