9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate

C26H28FNO5 — CID 162356774

IUPAC9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1
InChIInChI=1S/C26H28FNO5/c1-2-25(29)32-15-9-7-5-3-4-6-8-14-31-24-17-23-20(18-28-24)16-22(26(30)33-23)19-10-12-21(27)13-11-19/h2,10-13,16-18H,1,3-9,14-15H2
InChIKeyPHSNUUPDIUMOKZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.83
Rot. Bonds13

About 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate

9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate (PubChem CID 162356774) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate
PubChem CID162356774
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1
InChIInChI=1S/C26H28FNO5/c1-2-25(29)32-15-9-7-5-3-4-6-8-14-31-24-17-23-20(18-28-24)16-22(26(30)33-23)19-10-12-21(27)13-11-19/h2,10-13,16-18H,1,3-9,14-15H2
InChIKeyPHSNUUPDIUMOKZ-UHFFFAOYSA-N
XLogP5.83
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate?
The IUPAC name of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate (CID 162356774) is 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate.
What is the SMILES notation for 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate?
The canonical SMILES for 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate is C=CC(=O)OCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(F)cc3)cc2cn1.
What is the InChIKey of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate?
The InChIKey is PHSNUUPDIUMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-2-25(29)32-15-9-7-5-3-4-6-8-14-31-24-17-23-20(18-28-24)16-22(26(30)33-23)19-10-12-21(27)13-11-19/h2,10-13,16-18H,1,3-9,14-15H2.
What are the key properties of 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate?
9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate has a molecular weight of 453.51 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxynonyl prop-2-enoate is sourced from PubChem (CID 162356774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).