methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate

C24H36O4Sn — CID 10553632

IUPACmethyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(c2ccccc2C(=O)OC)COC1=O
InChIInChI=1S/C12H9O4.3C4H9.Sn/c1-15-12(14)10-5-3-2-4-9(10)8-6-11(13)16-7-8;3*1-3-4-2;/h2-5H,7H2,1H3;3*1,3-4H2,2H3;
InChIKeyZZSYZKYHMUNJLD-UHFFFAOYSA-N
MW507.26 g/mol
LogP6.17
Rot. Bonds12

About methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate

methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate (PubChem CID 10553632) has the molecular formula C24H36O4Sn and a molecular weight of 507.26 g/mol. Its IUPAC name is methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate
PubChem CID10553632
Molecular FormulaC24H36O4Sn
Molecular Weight507.26 g/mol
Exact Mass508.16
IUPAC Namemethyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(c2ccccc2C(=O)OC)COC1=O
InChIInChI=1S/C12H9O4.3C4H9.Sn/c1-15-12(14)10-5-3-2-4-9(10)8-6-11(13)16-7-8;3*1-3-4-2;/h2-5H,7H2,1H3;3*1,3-4H2,2H3;
InChIKeyZZSYZKYHMUNJLD-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.26
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate?
The IUPAC name of methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate (CID 10553632) is methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate.
What is the SMILES notation for methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate?
The canonical SMILES for methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate is CCCC[Sn](CCCC)(CCCC)C1=C(c2ccccc2C(=O)OC)COC1=O.
What is the InChIKey of methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate?
The InChIKey is ZZSYZKYHMUNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O4.3C4H9.Sn/c1-15-12(14)10-5-3-2-4-9(10)8-6-11(13)16-7-8;3*1-3-4-2;/h2-5H,7H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate?
methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate has a molecular weight of 507.26 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-oxo-4-tributylstannyl-2H-furan-3-yl)benzoate is sourced from PubChem (CID 10553632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).