10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate

C29H36F5NO5S — CID 162356741

About 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate

10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate (PubChem CID 162356741) has the molecular formula C29H36F5NO5S and a molecular weight of 605.67 g/mol. Its IUPAC name is 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate
• PubChem CID: 162356741
• Molecular Formula: C29H36F5NO5S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.22
• IUPAC Name: 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(S(F)(F)(F)(F)F)cc3)cc2cn1
• InChI: InChI=1S/C29H36F5NO5S/c1-3-21(2)28(36)39-17-11-9-7-5-4-6-8-10-16-38-27-19-26-23(20-35-27)18-25(29(37)40-26)22-12-14-24(15-13-22)41(30,31,32,33)34/h12-15,18-21H,3-11,16-17H2,1-2H3
• InChIKey: PZSJVGGHIHJSFV-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	9.60
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 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate?

The IUPAC name of 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate (CID 162356741) is 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate.

What is the SMILES notation for 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate?

The canonical SMILES for 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(S(F)(F)(F)(F)F)cc3)cc2cn1.

What is the InChIKey of 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate?

The InChIKey is PZSJVGGHIHJSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F5NO5S/c1-3-21(2)28(36)39-17-11-9-7-5-4-6-8-10-16-38-27-19-26-23(20-35-27)18-25(29(37)40-26)22-12-14-24(15-13-22)41(30,31,32,33)34/h12-15,18-21H,3-11,16-17H2,1-2H3.

What are the key properties of 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate?

10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate has a molecular weight of 605.67 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylbutanoate is sourced from PubChem (CID 162356741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).