2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate

C28H32F3NO7S — CID 162356775

About 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate (PubChem CID 162356775) has the molecular formula C28H32F3NO7S and a molecular weight of 583.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate
• PubChem CID: 162356775
• Molecular Formula: C28H32F3NO7S
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.19
• IUPAC Name: 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O
• InChI: InChI=1S/C28H32F3NO7S/c1-3-19(2)26(34)38-11-10-37-13-15-40-14-12-36-9-8-32-18-24-20(17-25(32)33)16-22(27(35)39-24)21-6-4-5-7-23(21)28(29,30)31/h4-7,16-19H,3,8-15H2,1-2H3
• InChIKey: YHGSZGUELADEIC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 96.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	5.00
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-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The IUPAC name of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate (CID 162356775) is 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate.

What is the SMILES notation for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The canonical SMILES for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOCCSCCOCCn1cc2oc(=O)c(-c3ccccc3C(F)(F)F)cc2cc1=O.

What is the InChIKey of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The InChIKey is YHGSZGUELADEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO7S/c1-3-19(2)26(34)38-11-10-37-13-15-40-14-12-36-9-8-32-18-24-20(17-25(32)33)16-22(27(35)39-24)21-6-4-5-7-23(21)28(29,30)31/h4-7,16-19H,3,8-15H2,1-2H3.

What are the key properties of 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate has a molecular weight of 583.63 g/mol, XLogP of 5.00, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2,6-dioxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-7-yl]ethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 162356775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).