9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate

C29H34F3NO5 — CID 162356962

About 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate (PubChem CID 162356962) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
• PubChem CID: 162356962
• Molecular Formula: C29H34F3NO5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cn1
• InChI: InChI=1S/C29H34F3NO5/c1-3-20(2)27(34)37-16-10-8-6-4-5-7-9-15-36-26-18-22-17-24(28(35)38-25(22)19-33-26)21-11-13-23(14-12-21)29(30,31)32/h11-14,17-20H,3-10,15-16H2,1-2H3
• InChIKey: FSIVFABGPLALQJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	7.57
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-6-yl]oxynonyl 2-methylbutanoate?

The IUPAC name of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate (CID 162356962) is 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate.

What is the SMILES notation for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?

The canonical SMILES for 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cn1.

What is the InChIKey of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?

The InChIKey is FSIVFABGPLALQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-3-20(2)27(34)37-16-10-8-6-4-5-7-9-15-36-26-18-22-17-24(28(35)38-25(22)19-33-26)21-11-13-23(14-12-21)29(30,31)32/h11-14,17-20H,3-10,15-16H2,1-2H3.

What are the key properties of 9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate?

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate has a molecular weight of 533.59 g/mol, XLogP of 7.57, 14 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-6-yl]oxynonyl 2-methylbutanoate is sourced from PubChem (CID 162356962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).