9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

C₃₅H₄₆F₃NO₅ — CID 162357011

About 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162357011) has the molecular formula C₃₅H₄₆F₃NO₅ and a molecular weight of 617.75 g/mol. Its IUPAC name is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

• Compound Name: 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
• PubChem CID: 162357011
• Molecular Formula: C₃₅H₄₆F₃NO₅
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
• SMILES: CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1nccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc12
• InChI: InChI=1S/C35H46F3NO5/c1-24(23-33(2,3)4)34(5,6)32(41)43-21-13-11-9-7-8-10-12-20-42-30-29-26(18-19-39-30)22-28(31(40)44-29)25-14-16-27(17-15-25)35(36,37)38/h14-19,22,24H,7-13,20-21,23H2,1-6H3
• InChIKey: IHMLXDBTRLIZQA-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?

The IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (CID 162357011) is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.

What is the SMILES notation for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?

The canonical SMILES for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1nccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc12.

What is the InChIKey of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?

The InChIKey is IHMLXDBTRLIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3NO5/c1-24(23-33(2,3)4)34(5,6)32(41)43-21-13-11-9-7-8-10-12-20-42-30-29-26(18-19-39-30)22-28(31(40)44-29)25-14-16-27(17-15-25)35(36,37)38/h14-19,22,24H,7-13,20-21,23H2,1-6H3.

What are the key properties of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 617.75 g/mol, XLogP of 9.62, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-8-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162357011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162357011 — identifiers, structure, computed properties (public domain)

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