11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate

C37H50F3NO6 — CID 166860821

IUPAC11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccccc3OC(F)(F)F)c(=O)oc2n1
InChIInChI=1S/C37H50F3NO6/c1-26(25-35(2,3)4)36(5,6)34(43)45-23-17-13-11-9-7-8-10-12-16-22-44-31-21-20-27-24-29(33(42)46-32(27)41-31)28-18-14-15-19-30(28)47-37(38,39)40/h14-15,18-21,24,26H,7-13,16-17,22-23,25H2,1-6H3
InChIKeyCHXNOLUEYYCCTF-UHFFFAOYSA-N
MW661.80 g/mol
LogP10.28
Rot. Bonds18

About 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate

11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 166860821) has the molecular formula C37H50F3NO6 and a molecular weight of 661.80 g/mol. Its IUPAC name is 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID166860821
Molecular FormulaC37H50F3NO6
Molecular Weight661.80 g/mol
Exact Mass661.36
IUPAC Name11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccccc3OC(F)(F)F)c(=O)oc2n1
InChIInChI=1S/C37H50F3NO6/c1-26(25-35(2,3)4)36(5,6)34(43)45-23-17-13-11-9-7-8-10-12-16-22-44-31-21-20-27-24-29(33(42)46-32(27)41-31)28-18-14-15-19-30(28)47-37(38,39)40/h14-15,18-21,24,26H,7-13,16-17,22-23,25H2,1-6H3
InChIKeyCHXNOLUEYYCCTF-UHFFFAOYSA-N
XLogP10.28
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate (CID 166860821) is 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCCCOc1ccc2cc(-c3ccccc3OC(F)(F)F)c(=O)oc2n1.
What is the InChIKey of 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is CHXNOLUEYYCCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F3NO6/c1-26(25-35(2,3)4)36(5,6)34(43)45-23-17-13-11-9-7-8-10-12-16-22-44-31-21-20-27-24-29(33(42)46-32(27)41-31)28-18-14-15-19-30(28)47-37(38,39)40/h14-15,18-21,24,26H,7-13,16-17,22-23,25H2,1-6H3.
What are the key properties of 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate?
11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 661.80 g/mol, XLogP of 10.28, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-oxo-3-[2-(trifluoromethoxy)phenyl]pyrano[2,3-b]pyridin-7-yl]oxyundecyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 166860821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).