2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

C26H23N3O2 — CID 154422376

About 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 154422376) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
• PubChem CID: 154422376
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
• SMILES: CC#CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C26H23N3O2/c1-4-5-10-23-28-24-17(2)15-18(3)27-25(24)29(23)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)26(30)31/h6-9,11-15H,10,16H2,1-3H3,(H,30,31)
• InChIKey: HJSHRXSONFUQDR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid (CID 154422376) is 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is CC#CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is HJSHRXSONFUQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-4-5-10-23-28-24-17(2)15-18(3)27-25(24)29(23)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)26(30)31/h6-9,11-15H,10,16H2,1-3H3,(H,30,31).

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

2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 409.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 154422376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).