2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

C36H30Cl2N4O4 — CID 69471544

About 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (PubChem CID 69471544) has the molecular formula C36H30Cl2N4O4 and a molecular weight of 653.57 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
• PubChem CID: 69471544
• Molecular Formula: C36H30Cl2N4O4
• Molecular Weight: 653.57 g/mol
• Exact Mass: 652.16
• IUPAC Name: 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
• SMILES: CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3-c3ccccc3)cc2)c1.Cl
• InChI: InChI=1S/C36H29ClN4O4.ClH/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29;/h3-20,22H,21H2,1-2H3,(H,39,42)(H,43,44);1H
• InChIKey: FMWCOXDTYTXGCH-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.57
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (CID 69471544) is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3-c3ccccc3)cc2)c1.Cl.

What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The InChIKey is FMWCOXDTYTXGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClN4O4.ClH/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29;/h3-20,22H,21H2,1-2H3,(H,39,42)(H,43,44);1H.

What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride has a molecular weight of 653.57 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 69471544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).