2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate

C28H32F3NO8S — CID 162356745

About 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate

2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate (PubChem CID 162356745) has the molecular formula C28H32F3NO8S and a molecular weight of 599.62 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate
• PubChem CID: 162356745
• Molecular Formula: C28H32F3NO8S
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.18
• IUPAC Name: 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1
• InChI: InChI=1S/C28H32F3NO8S/c1-3-19(2)26(33)38-11-9-36-13-15-41-14-12-35-8-10-37-25-17-24-21(18-32-25)16-23(27(34)39-24)20-4-6-22(7-5-20)40-28(29,30)31/h4-7,16-19H,3,8-15H2,1-2H3
• InChIKey: YQXPYWKEWQTYDI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 106.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The IUPAC name of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate (CID 162356745) is 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The canonical SMILES for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOCCSCCOCCOc1cc2oc(=O)c(-c3ccc(OC(F)(F)F)cc3)cc2cn1.

What is the InChIKey of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

The InChIKey is YQXPYWKEWQTYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO8S/c1-3-19(2)26(33)38-11-9-36-13-15-41-14-12-35-8-10-37-25-17-24-21(18-32-25)16-23(27(34)39-24)20-4-6-22(7-5-20)40-28(29,30)31/h4-7,16-19H,3,8-15H2,1-2H3.

What are the key properties of 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate?

2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate has a molecular weight of 599.62 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-7-yl]oxyethoxy]ethylsulfanyl]ethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 162356745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).