9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

C34H46FNO5 — CID 162356722

IUPAC9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1ccnc2oc(=O)c(-c3cccc(F)c3)cc12
InChIInChI=1S/C34H46FNO5/c1-24(23-33(2,3)4)34(5,6)32(38)40-20-13-11-9-7-8-10-12-19-39-29-17-18-36-30-28(29)22-27(31(37)41-30)25-15-14-16-26(35)21-25/h14-18,21-22,24H,7-13,19-20,23H2,1-6H3
InChIKeyDPBUCIQDICBHLX-UHFFFAOYSA-N
MW567.74 g/mol
LogP8.75
Rot. Bonds15

About 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate

9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 162356722) has the molecular formula C34H46FNO5 and a molecular weight of 567.74 g/mol. Its IUPAC name is 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID162356722
Molecular FormulaC34H46FNO5
Molecular Weight567.74 g/mol
Exact Mass567.34
IUPAC Name9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1ccnc2oc(=O)c(-c3cccc(F)c3)cc12
InChIInChI=1S/C34H46FNO5/c1-24(23-33(2,3)4)34(5,6)32(38)40-20-13-11-9-7-8-10-12-19-39-29-17-18-36-30-28(29)22-27(31(37)41-30)25-15-14-16-26(35)21-25/h14-18,21-22,24H,7-13,19-20,23H2,1-6H3
InChIKeyDPBUCIQDICBHLX-UHFFFAOYSA-N
XLogP8.75
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate (CID 162356722) is 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCCCCOc1ccnc2oc(=O)c(-c3cccc(F)c3)cc12.
What is the InChIKey of 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is DPBUCIQDICBHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FNO5/c1-24(23-33(2,3)4)34(5,6)32(38)40-20-13-11-9-7-8-10-12-19-39-29-17-18-36-30-28(29)22-27(31(37)41-30)25-15-14-16-26(35)21-25/h14-18,21-22,24H,7-13,19-20,23H2,1-6H3.
What are the key properties of 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate?
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 567.74 g/mol, XLogP of 8.75, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 162356722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).