3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

C23H18ClN3O2 — CID 22387747

About 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 22387747) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 22387747
• Molecular Formula: C23H18ClN3O2
• Molecular Weight: 403.87 g/mol
• Exact Mass: 403.11
• IUPAC Name: 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(/C=C/c2ccccc2)cc1Cl
• InChI: InChI=1S/C23H18ClN3O2/c1-15-25-20-11-12-21(23(28)29)26-22(20)27(15)14-18-10-9-17(13-19(18)24)8-7-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,28,29)/b8-7+
• InChIKey: WYJNWJFQEZEXOC-BQYQJAHWSA-N
• XLogP: 5.31
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.87
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid (CID 22387747) is 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is Cc1nc2ccc(C(=O)O)nc2n1Cc1ccc(/C=C/c2ccccc2)cc1Cl.

What is the InChIKey of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is WYJNWJFQEZEXOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-15-25-20-11-12-21(23(28)29)26-22(20)27(15)14-18-10-9-17(13-19(18)24)8-7-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,28,29)/b8-7+.

What are the key properties of 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid?

3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 403.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-2-phenylethenyl]phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22387747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).