(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate

C26H39NO3Sn — CID 155782720

IUPAC(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(COC(=O)c2cccc(=O)n2C)cc1
InChIInChI=1S/C14H12NO3.3C4H9.Sn/c1-15-12(8-5-9-13(15)16)14(17)18-10-11-6-3-2-4-7-11;3*1-3-4-2;/h3-9H,10H2,1H3;3*1,3-4H2,2H3;
InChIKeyITKKCVVBXPXPHU-UHFFFAOYSA-N
MW532.31 g/mol
LogP5.80
Rot. Bonds13

About (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate

(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate (PubChem CID 155782720) has the molecular formula C26H39NO3Sn and a molecular weight of 532.31 g/mol. Its IUPAC name is (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate.

Molecular Properties

Compound Name(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate
PubChem CID155782720
Molecular FormulaC26H39NO3Sn
Molecular Weight532.31 g/mol
Exact Mass533.20
IUPAC Name(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(COC(=O)c2cccc(=O)n2C)cc1
InChIInChI=1S/C14H12NO3.3C4H9.Sn/c1-15-12(8-5-9-13(15)16)14(17)18-10-11-6-3-2-4-7-11;3*1-3-4-2;/h3-9H,10H2,1H3;3*1,3-4H2,2H3;
InChIKeyITKKCVVBXPXPHU-UHFFFAOYSA-N
XLogP5.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate?
The IUPAC name of (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate (CID 155782720) is (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate.
What is the SMILES notation for (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate?
The canonical SMILES for (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate is CCCC[Sn](CCCC)(CCCC)c1ccc(COC(=O)c2cccc(=O)n2C)cc1.
What is the InChIKey of (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate?
The InChIKey is ITKKCVVBXPXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO3.3C4H9.Sn/c1-15-12(8-5-9-13(15)16)14(17)18-10-11-6-3-2-4-7-11;3*1-3-4-2;/h3-9H,10H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate?
(4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate has a molecular weight of 532.31 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tributylstannylphenyl)methyl 1-methyl-6-oxopyridine-2-carboxylate is sourced from PubChem (CID 155782720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).