7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate

C25H28FNO5 — CID 168824329

IUPAC7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O
InChIInChI=1S/C25H28FNO5/c1-17(2)24(29)31-12-7-5-3-4-6-11-27-16-19-14-21(18-9-8-10-20(26)13-18)25(30)32-22(19)15-23(27)28/h8-10,13-17H,3-7,11-12H2,1-2H3
InChIKeyUBRKUUWSRYWIJT-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.91
Rot. Bonds10

About 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate

7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate (PubChem CID 168824329) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate.

Molecular Properties

Compound Name7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate
PubChem CID168824329
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O
InChIInChI=1S/C25H28FNO5/c1-17(2)24(29)31-12-7-5-3-4-6-11-27-16-19-14-21(18-9-8-10-20(26)13-18)25(30)32-22(19)15-23(27)28/h8-10,13-17H,3-7,11-12H2,1-2H3
InChIKeyUBRKUUWSRYWIJT-UHFFFAOYSA-N
XLogP4.91
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.91
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 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate?
The IUPAC name of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate (CID 168824329) is 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate.
What is the SMILES notation for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate?
The canonical SMILES for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCn1cc2cc(-c3cccc(F)c3)c(=O)oc2cc1=O.
What is the InChIKey of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate?
The InChIKey is UBRKUUWSRYWIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-17(2)24(29)31-12-7-5-3-4-6-11-27-16-19-14-21(18-9-8-10-20(26)13-18)25(30)32-22(19)15-23(27)28/h8-10,13-17H,3-7,11-12H2,1-2H3.
What are the key properties of 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate?
7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate has a molecular weight of 441.50 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-fluorophenyl)-2,7-dioxopyrano[3,2-c]pyridin-6-yl]heptyl 2-methylpropanoate is sourced from PubChem (CID 168824329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).