4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

C28H21IN2O8 — CID 123225855

About 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 123225855) has the molecular formula C28H21IN2O8 and a molecular weight of 640.39 g/mol. Its IUPAC name is 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

• Compound Name: 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
• PubChem CID: 123225855
• Molecular Formula: C28H21IN2O8
• Molecular Weight: 640.39 g/mol
• Exact Mass: 640.03
• IUPAC Name: 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
• SMILES: CCc1c2c(oc(=O)c1C#Cc1ccccc1)CC(=O)NC2=O.CCc1c2c(oc(=O)c1I)CC(=O)NC2=O
• InChI: InChI=1S/C18H13NO4.C10H8INO4/c1-2-12-13(9-8-11-6-4-3-5-7-11)18(22)23-14-10-15(20)19-17(21)16(12)14;1-2-4-7-5(16-10(15)8(4)11)3-6(13)12-9(7)14/h3-7H,2,10H2,1H3,(H,19,20,21);2-3H2,1H3,(H,12,13,14)
• InChIKey: OUJXHEHPWQLZTP-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 152.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?

The IUPAC name of 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 123225855) is 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

What is the SMILES notation for 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?

The canonical SMILES for 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is CCc1c2c(oc(=O)c1C#Cc1ccccc1)CC(=O)NC2=O.CCc1c2c(oc(=O)c1I)CC(=O)NC2=O.

What is the InChIKey of 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?

The InChIKey is OUJXHEHPWQLZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.C10H8INO4/c1-2-12-13(9-8-11-6-4-3-5-7-11)18(22)23-14-10-15(20)19-17(21)16(12)14;1-2-4-7-5(16-10(15)8(4)11)3-6(13)12-9(7)14/h3-7H,2,10H2,1H3,(H,19,20,21);2-3H2,1H3,(H,12,13,14).

What are the key properties of 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?

4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 640.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 123225855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).