2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid

C32H39N3O3 — CID 18950598

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid
SMILESCCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1C
InChIInChI=1S/C32H39N3O3/c1-7-12-24-17-23(19-35-27(9-3)34-28-21(5)16-22(6)33-31(28)35)18-25(13-8-2)29(24)38-30(32(36)37)26-15-11-10-14-20(26)4/h10-11,14-18,30H,7-9,12-13,19H2,1-6H3,(H,36,37)
InChIKeyITKQYYFEYRLELL-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.08
Rot. Bonds11

About 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid

2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid (PubChem CID 18950598) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid
PubChem CID18950598
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid
SMILESCCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1C
InChIInChI=1S/C32H39N3O3/c1-7-12-24-17-23(19-35-27(9-3)34-28-21(5)16-22(6)33-31(28)35)18-25(13-8-2)29(24)38-30(32(36)37)26-15-11-10-14-20(26)4/h10-11,14-18,30H,7-9,12-13,19H2,1-6H3,(H,36,37)
InChIKeyITKQYYFEYRLELL-UHFFFAOYSA-N
XLogP7.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid (CID 18950598) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid is CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccccc1C.
What is the InChIKey of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid?
The InChIKey is ITKQYYFEYRLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-7-12-24-17-23(19-35-27(9-3)34-28-21(5)16-22(6)33-31(28)35)18-25(13-8-2)29(24)38-30(32(36)37)26-15-11-10-14-20(26)4/h10-11,14-18,30H,7-9,12-13,19H2,1-6H3,(H,36,37).
What are the key properties of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid?
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid has a molecular weight of 513.68 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 18950598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).