9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate

C30H36F3NO5S — CID 162357057

IUPAC9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3cccc(SC(F)(F)F)c3)c(=O)oc2cn1
InChIInChI=1S/C30H36F3NO5S/c1-4-29(2,3)28(36)38-16-11-9-7-5-6-8-10-15-37-26-19-22-18-24(27(35)39-25(22)20-34-26)21-13-12-14-23(17-21)40-30(31,32)33/h12-14,17-20H,4-11,15-16H2,1-3H3
InChIKeyMGDVKCKQZVMWQM-UHFFFAOYSA-N
MW579.68 g/mol
LogP8.56
Rot. Bonds15

About 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate

9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate (PubChem CID 162357057) has the molecular formula C30H36F3NO5S and a molecular weight of 579.68 g/mol. Its IUPAC name is 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
PubChem CID162357057
Molecular FormulaC30H36F3NO5S
Molecular Weight579.68 g/mol
Exact Mass579.23
IUPAC Name9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3cccc(SC(F)(F)F)c3)c(=O)oc2cn1
InChIInChI=1S/C30H36F3NO5S/c1-4-29(2,3)28(36)38-16-11-9-7-5-6-8-10-15-37-26-19-22-18-24(27(35)39-25(22)20-34-26)21-13-12-14-23(17-21)40-30(31,32)33/h12-14,17-20H,4-11,15-16H2,1-3H3
InChIKeyMGDVKCKQZVMWQM-UHFFFAOYSA-N
XLogP8.56
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
6-(2-oxo-3-phenylpyrano[2,3-c]pyridin-5-yl)oxyhexyl 2,2-dimethylbutanoate
CID 162356914
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902
6-(8-butan-2-yloxyoctoxy)-3-[4-(trifluoromethoxy)phenyl]pyrano[2,3-c]pyridin-2-one
CID 162356784
11-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxyundecyl prop-2-enoate
CID 162356875
2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate
CID 162356885
7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2,3-diamino-2-methylpropanoate
CID 162357037
2-[2-[2-[2-[2-methyl-4-(2-oxopyrano[2,3-c]pyridin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
CID 166860780
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
CID 162356886
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
CID 168824222
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162356722
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920

Frequently Asked Questions

What is the IUPAC name of 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate?
The IUPAC name of 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate (CID 162357057) is 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate.
What is the SMILES notation for 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate?
The canonical SMILES for 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCCCCOc1cc2cc(-c3cccc(SC(F)(F)F)c3)c(=O)oc2cn1.
What is the InChIKey of 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate?
The InChIKey is MGDVKCKQZVMWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO5S/c1-4-29(2,3)28(36)38-16-11-9-7-5-6-8-10-15-37-26-19-22-18-24(27(35)39-25(22)20-34-26)21-13-12-14-23(17-21)40-30(31,32)33/h12-14,17-20H,4-11,15-16H2,1-3H3.
What are the key properties of 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate?
9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate has a molecular weight of 579.68 g/mol, XLogP of 8.56, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-oxo-3-[3-(trifluoromethylsulfanyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).