11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate

C29H32F3NO5 — CID 162356849

About 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate

11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate (PubChem CID 162356849) has the molecular formula C29H32F3NO5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate.

Molecular Properties

• Compound Name: 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
• PubChem CID: 162356849
• Molecular Formula: C29H32F3NO5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2n1
• InChI: InChI=1S/C29H32F3NO5/c1-2-26(34)37-19-11-9-7-5-3-4-6-8-10-18-36-25-17-14-22-20-24(28(35)38-27(22)33-25)21-12-15-23(16-13-21)29(30,31)32/h2,12-17,20H,1,3-11,18-19H2
• InChIKey: BNGSPACHTXUSQN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate?

The IUPAC name of 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate (CID 162356849) is 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate.

What is the SMILES notation for 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate?

The canonical SMILES for 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccc(C(F)(F)F)cc3)c(=O)oc2n1.

What is the InChIKey of 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate?

The InChIKey is BNGSPACHTXUSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5/c1-2-26(34)37-19-11-9-7-5-3-4-6-8-10-18-36-25-17-14-22-20-24(28(35)38-27(22)33-25)21-12-15-23(16-13-21)29(30,31)32/h2,12-17,20H,1,3-11,18-19H2.

What are the key properties of 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate?

11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate has a molecular weight of 531.57 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl prop-2-enoate is sourced from PubChem (CID 162356849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).