ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane

C46H75BrF2N2O6Sn — CID 164966663

IUPACethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane
SMILESC=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cn(C(CC(C)C)C(=O)OCC)c(=O)c(F)c1C.CCOC(=O)C(CC(C)C)n1cc(Br)c(C)c(F)c1=O
InChIInChI=1S/C17H24FNO3.C14H19BrFNO3.3C4H9.C3H5.Sn/c1-6-8-13-10-19(16(20)15(18)12(13)5)14(9-11(3)4)17(21)22-7-2;1-5-20-14(19)11(6-8(2)3)17-7-10(15)9(4)12(16)13(17)18;3*1-3-4-2;1-3-2;/h6,10-11,14H,1,7-9H2,2-5H3;7-8,11H,5-6H2,1-4H3;3*1,3-4H2,2H3;3H,1-2H2;
InChIKeyCOMYKFPCNNDRHC-UHFFFAOYSA-N
MW988.72 g/mol
LogP12.40
Rot. Bonds23

About ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane

ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane (PubChem CID 164966663) has the molecular formula C46H75BrF2N2O6Sn and a molecular weight of 988.72 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane
PubChem CID164966663
Molecular FormulaC46H75BrF2N2O6Sn
Molecular Weight988.72 g/mol
Exact Mass988.38
IUPAC Nameethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane
SMILESC=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cn(C(CC(C)C)C(=O)OCC)c(=O)c(F)c1C.CCOC(=O)C(CC(C)C)n1cc(Br)c(C)c(F)c1=O
InChIInChI=1S/C17H24FNO3.C14H19BrFNO3.3C4H9.C3H5.Sn/c1-6-8-13-10-19(16(20)15(18)12(13)5)14(9-11(3)4)17(21)22-7-2;1-5-20-14(19)11(6-8(2)3)17-7-10(15)9(4)12(16)13(17)18;3*1-3-4-2;1-3-2;/h6,10-11,14H,1,7-9H2,2-5H3;7-8,11H,5-6H2,1-4H3;3*1,3-4H2,2H3;3H,1-2H2;
InChIKeyCOMYKFPCNNDRHC-UHFFFAOYSA-N
XLogP12.40
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.72
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane?
The IUPAC name of ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane (CID 164966663) is ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane.
What is the SMILES notation for ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane?
The canonical SMILES for ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane is C=CC[Sn](CCCC)(CCCC)CCCC.C=CCc1cn(C(CC(C)C)C(=O)OCC)c(=O)c(F)c1C.CCOC(=O)C(CC(C)C)n1cc(Br)c(C)c(F)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane?
The InChIKey is COMYKFPCNNDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3.C14H19BrFNO3.3C4H9.C3H5.Sn/c1-6-8-13-10-19(16(20)15(18)12(13)5)14(9-11(3)4)17(21)22-7-2;1-5-20-14(19)11(6-8(2)3)17-7-10(15)9(4)12(16)13(17)18;3*1-3-4-2;1-3-2;/h6,10-11,14H,1,7-9H2,2-5H3;7-8,11H,5-6H2,1-4H3;3*1,3-4H2,2H3;3H,1-2H2;.
What are the key properties of ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane?
ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane has a molecular weight of 988.72 g/mol, XLogP of 12.40, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane is sourced from PubChem (CID 164966663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).