2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one

C22H28O4Sn — CID 16683220

IUPAC2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one
SMILESCCCC[Sn](CCCC)(Oc1cccccc1=O)Oc1cccccc1=O
InChIInChI=1S/2C7H6O2.2C4H9.Sn/c2*8-6-4-2-1-3-5-7(6)9;2*1-3-4-2;/h2*1-5H,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyQJBYAJGWWPRWJG-UHFFFAOYSA-L
MW475.17 g/mol
LogP4.91
Rot. Bonds10

About 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one

2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one (PubChem CID 16683220) has the molecular formula C22H28O4Sn and a molecular weight of 475.17 g/mol. Its IUPAC name is 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one
PubChem CID16683220
Molecular FormulaC22H28O4Sn
Molecular Weight475.17 g/mol
Exact Mass476.10
IUPAC Name2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one
SMILESCCCC[Sn](CCCC)(Oc1cccccc1=O)Oc1cccccc1=O
InChIInChI=1S/2C7H6O2.2C4H9.Sn/c2*8-6-4-2-1-3-5-7(6)9;2*1-3-4-2;/h2*1-5H,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyQJBYAJGWWPRWJG-UHFFFAOYSA-L
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.17
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one (CID 16683220) is 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one is CCCC[Sn](CCCC)(Oc1cccccc1=O)Oc1cccccc1=O.
What is the InChIKey of 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one?
The InChIKey is QJBYAJGWWPRWJG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O2.2C4H9.Sn/c2*8-6-4-2-1-3-5-7(6)9;2*1-3-4-2;/h2*1-5H,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one?
2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one has a molecular weight of 475.17 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxystannyl]oxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 16683220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).