2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid

C25H24ClN3O3 — CID 67794000

About 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid

2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid (PubChem CID 67794000) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 67794000
• Molecular Formula: C25H24ClN3O3
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2Cl)cc1
• InChI: InChI=1S/C25H24ClN3O3/c1-4-21-28-23-15(2)12-16(3)27-24(23)29(21)13-17-8-10-19(11-9-17)32-14-18-6-5-7-20(22(18)26)25(30)31/h5-12H,4,13-14H2,1-3H3,(H,30,31)
• InChIKey: WGEPECQHUCDGTR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid (CID 67794000) is 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)O)c2Cl)cc1.

What is the InChIKey of 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is WGEPECQHUCDGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-4-21-28-23-15(2)12-16(3)27-24(23)29(21)13-17-8-10-19(11-9-17)32-14-18-6-5-7-20(22(18)26)25(30)31/h5-12H,4,13-14H2,1-3H3,(H,30,31).

What are the key properties of 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid?

2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 449.94 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 67794000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).