11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate

C29H36F3N3O6 — CID 162356707

About 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate

11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate (PubChem CID 162356707) has the molecular formula C29H36F3N3O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate.

Molecular Properties

• Compound Name: 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
• PubChem CID: 162356707
• Molecular Formula: C29H36F3N3O6
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.26
• IUPAC Name: 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
• SMILES: NCC(N)C(=O)OCCCCCCCCCCCn1cc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1=O
• InChI: InChI=1S/C29H36F3N3O6/c30-29(31,32)41-22-12-10-20(11-13-22)23-16-21-19-35(26(36)17-25(21)40-27(23)37)14-8-6-4-2-1-3-5-7-9-15-39-28(38)24(34)18-33/h10-13,16-17,19,24H,1-9,14-15,18,33-34H2
• InChIKey: HDMKPSHDJWMLPH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 139.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate?

The IUPAC name of 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate (CID 162356707) is 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate.

What is the SMILES notation for 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate?

The canonical SMILES for 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCCCCCCCCCCn1cc2cc(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1=O.

What is the InChIKey of 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate?

The InChIKey is HDMKPSHDJWMLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O6/c30-29(31,32)41-22-12-10-20(11-13-22)23-16-21-19-35(26(36)17-25(21)40-27(23)37)14-8-6-4-2-1-3-5-7-9-15-39-28(38)24(34)18-33/h10-13,16-17,19,24H,1-9,14-15,18,33-34H2.

What are the key properties of 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate?

11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate has a molecular weight of 579.62 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate is sourced from PubChem (CID 162356707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).