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

C27H30F5NO5S — CID 162356824

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

10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate (PubChem CID 162356824) has the molecular formula C27H30F5NO5S and a molecular weight of 575.60 g/mol. Its IUPAC name is 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate.

Molecular Properties

• Compound Name: 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate
• PubChem CID: 162356824
• Molecular Formula: C27H30F5NO5S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.18
• IUPAC Name: 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(S(F)(F)(F)(F)F)cc3)cc2cn1
• InChI: InChI=1S/C27H30F5NO5S/c1-2-26(34)37-16-10-8-6-4-3-5-7-9-15-36-25-18-24-21(19-33-25)17-23(27(35)38-24)20-11-13-22(14-12-20)39(28,29,30,31)32/h2,11-14,17-19H,1,3-10,15-16H2
• InChIKey: HBORMRUJMSLTGP-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	8.74
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 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate?

The IUPAC name of 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate (CID 162356824) is 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate.

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

The canonical SMILES for 10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate is C=CC(=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 prop-2-enoate?

The InChIKey is HBORMRUJMSLTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5NO5S/c1-2-26(34)37-16-10-8-6-4-3-5-7-9-15-36-25-18-24-21(19-33-25)17-23(27(35)38-24)20-11-13-22(14-12-20)39(28,29,30,31)32/h2,11-14,17-19H,1,3-10,15-16H2.

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

10-[2-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl prop-2-enoate has a molecular weight of 575.60 g/mol, XLogP of 8.74, 15 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 prop-2-enoate is sourced from PubChem (CID 162356824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).