diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate

C31H32ClN3O4 — CID 10721284

About diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate

diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate (PubChem CID 10721284) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate
• PubChem CID: 10721284
• Molecular Formula: C31H32ClN3O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.21
• IUPAC Name: diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)=C(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccccc1Cl
• InChI: InChI=1S/C31H32ClN3O4/c1-6-25-34-28-19(4)17-20(5)33-29(28)35(25)18-21-13-15-22(16-14-21)26(23-11-9-10-12-24(23)32)27(30(36)38-7-2)31(37)39-8-3/h9-17H,6-8,18H2,1-5H3
• InChIKey: GWEJXWPDATXFGY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate?

The IUPAC name of diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate (CID 10721284) is diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate.

What is the SMILES notation for diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate?

The canonical SMILES for diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccccc1Cl.

What is the InChIKey of diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate?

The InChIKey is GWEJXWPDATXFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-6-25-34-28-19(4)17-20(5)33-29(28)35(25)18-21-13-15-22(16-14-21)26(23-11-9-10-12-24(23)32)27(30(36)38-7-2)31(37)39-8-3/h9-17H,6-8,18H2,1-5H3.

What are the key properties of diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate?

diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate has a molecular weight of 546.07 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate is sourced from PubChem (CID 10721284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).