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

C29H34FNO5 — CID 162356718

IUPAC11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCn1cc2oc(=O)c(-c3ccc(F)cc3)cc2cc1=O
InChIInChI=1S/C29H34FNO5/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/h12-15,18-20H,1,3-11,16-17H2,2H3
InChIKeyLUHVZCNZIKHXOV-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.39
Rot. Bonds14

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

11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate (PubChem CID 162356718) has the molecular formula C29H34FNO5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate
PubChem CID162356718
Molecular FormulaC29H34FNO5
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCn1cc2oc(=O)c(-c3ccc(F)cc3)cc2cc1=O
InChIInChI=1S/C29H34FNO5/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/h12-15,18-20H,1,3-11,16-17H2,2H3
InChIKeyLUHVZCNZIKHXOV-UHFFFAOYSA-N
XLogP6.39
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.39
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 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate (CID 162356718) is 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate is C=C(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-methylprop-2-enoate?
The InChIKey is LUHVZCNZIKHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO5/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/h12-15,18-20H,1,3-11,16-17H2,2H3.
What are the key properties of 11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate?
11-[3-(4-fluorophenyl)-2,6-dioxopyrano[2,3-c]pyridin-7-yl]undecyl 2-methylprop-2-enoate has a molecular weight of 495.59 g/mol, XLogP of 6.39, 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-methylprop-2-enoate is sourced from PubChem (CID 162356718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).