2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate

C28H32F3NO8 — CID 162356885

About 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate

2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate (PubChem CID 162356885) has the molecular formula C28H32F3NO8 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate
• PubChem CID: 162356885
• Molecular Formula: C28H32F3NO8
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.21
• IUPAC Name: 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate
• SMILES: CCc1ccc(-c2cc3cc(OCCOCCOCCOC(=O)C(C)CC)ncc3oc2=O)cc1OC(F)(F)F
• InChI: InChI=1S/C28H32F3NO8/c1-4-18(3)26(33)38-13-11-36-9-8-35-10-12-37-25-16-21-14-22(27(34)39-24(21)17-32-25)20-7-6-19(5-2)23(15-20)40-28(29,30)31/h6-7,14-18H,4-5,8-13H2,1-3H3
• InChIKey: TYGPIAIIWBJFFS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 106.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate?

The IUPAC name of 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate (CID 162356885) is 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate.

What is the SMILES notation for 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate?

The canonical SMILES for 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate is CCc1ccc(-c2cc3cc(OCCOCCOCCOC(=O)C(C)CC)ncc3oc2=O)cc1OC(F)(F)F.

What is the InChIKey of 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate?

The InChIKey is TYGPIAIIWBJFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO8/c1-4-18(3)26(33)38-13-11-36-9-8-35-10-12-37-25-16-21-14-22(27(34)39-24(21)17-32-25)20-7-6-19(5-2)23(15-20)40-28(29,30)31/h6-7,14-18H,4-5,8-13H2,1-3H3.

What are the key properties of 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate?

2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate has a molecular weight of 567.56 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 162356885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).