11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate

C29H36FNO5 — CID 168824192

IUPAC11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCn1cc2oc(=O)c(-c3ccc(F)cc3)cc2cc1=O
InChIInChI=1S/C29H36FNO5/c1-21(2)28(33)35-17-11-9-7-5-3-4-6-8-10-16-31-20-26-23(19-27(31)32)18-25(29(34)36-26)22-12-14-24(30)15-13-22/h12-15,18-21H,3-11,16-17H2,1-2H3
InChIKeyIMOMFTASJBOPLU-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.47
Rot. Bonds14

About 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate

11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate (PubChem CID 168824192) has the molecular formula C29H36FNO5 and a molecular weight of 497.61 g/mol. Its IUPAC name is 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate.

Molecular Properties

Compound Name11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate
PubChem CID168824192
Molecular FormulaC29H36FNO5
Molecular Weight497.61 g/mol
Exact Mass497.26
IUPAC Name11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCn1cc2oc(=O)c(-c3ccc(F)cc3)cc2cc1=O
InChIInChI=1S/C29H36FNO5/c1-21(2)28(33)35-17-11-9-7-5-3-4-6-8-10-16-31-20-26-23(19-27(31)32)18-25(29(34)36-26)22-12-14-24(30)15-13-22/h12-15,18-21H,3-11,16-17H2,1-2H3
InChIKeyIMOMFTASJBOPLU-UHFFFAOYSA-N
XLogP6.47
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.47
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 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate?
The IUPAC name of 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate (CID 168824192) is 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate.
What is the SMILES notation for 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate?
The canonical SMILES for 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCCCCn1cc2oc(=O)c(-c3ccc(F)cc3)cc2cc1=O.
What is the InChIKey of 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate?
The InChIKey is IMOMFTASJBOPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO5/c1-21(2)28(33)35-17-11-9-7-5-3-4-6-8-10-16-31-20-26-23(19-27(31)32)18-25(29(34)36-26)22-12-14-24(30)15-13-22/h12-15,18-21H,3-11,16-17H2,1-2H3.
What are the key properties of 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate?
11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate has a molecular weight of 497.61 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylpropanoate is sourced from PubChem (CID 168824192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).