[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate

C26H20F3NO6S — CID 71100618

IUPAC[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cccnc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C26H20F3NO6S/c27-26(28,29)36-20-9-5-17(6-10-20)22(35-25(33)18-2-1-11-30-14-18)15-34-19-7-3-16(4-8-19)12-23-21(31)13-24(32)37-23/h1-11,14,22-23H,12-13,15H2
InChIKeyQWINQJNMNOSABH-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.10
Rot. Bonds9

About [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate (PubChem CID 71100618) has the molecular formula C26H20F3NO6S and a molecular weight of 531.51 g/mol. Its IUPAC name is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate
PubChem CID71100618
Molecular FormulaC26H20F3NO6S
Molecular Weight531.51 g/mol
Exact Mass531.10
IUPAC Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cccnc3)c3ccc(OC(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C26H20F3NO6S/c27-26(28,29)36-20-9-5-17(6-10-20)22(35-25(33)18-2-1-11-30-14-18)15-34-19-7-3-16(4-8-19)12-23-21(31)13-24(32)37-23/h1-11,14,22-23H,12-13,15H2
InChIKeyQWINQJNMNOSABH-UHFFFAOYSA-N
XLogP5.10
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate (CID 71100618) is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate is O=C1CC(=O)C(Cc2ccc(OCC(OC(=O)c3cccnc3)c3ccc(OC(F)(F)F)cc3)cc2)S1.
What is the InChIKey of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate?
The InChIKey is QWINQJNMNOSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO6S/c27-26(28,29)36-20-9-5-17(6-10-20)22(35-25(33)18-2-1-11-30-14-18)15-34-19-7-3-16(4-8-19)12-23-21(31)13-24(32)37-23/h1-11,14,22-23H,12-13,15H2.
What are the key properties of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate?
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate has a molecular weight of 531.51 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate is sourced from PubChem (CID 71100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).