2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione

C38H40O4Sn — CID 10842248

IUPAC2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione
SMILESCCCC[Sn](CCCC)(C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/2C15H11O2.2C4H9.Sn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-3-4-2;/h2*1-11H;2*1,3-4H2,2H3;
InChIKeyQHJMCEJSKUWBGZ-UHFFFAOYSA-N
MW679.45 g/mol
LogP9.31
Rot. Bonds16

About 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione

2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 10842248) has the molecular formula C38H40O4Sn and a molecular weight of 679.45 g/mol. Its IUPAC name is 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione
PubChem CID10842248
Molecular FormulaC38H40O4Sn
Molecular Weight679.45 g/mol
Exact Mass680.19
IUPAC Name2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione
SMILESCCCC[Sn](CCCC)(C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/2C15H11O2.2C4H9.Sn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-3-4-2;/h2*1-11H;2*1,3-4H2,2H3;
InChIKeyQHJMCEJSKUWBGZ-UHFFFAOYSA-N
XLogP9.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.45
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione with MolForge

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Related Compounds

2-pentyl-1-phenylheptan-1-one
CID 67882345
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
hexane;1-phenylethanone
CID 160797049
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
[[benzoyloxy(dibutyl)stannyl]oxy-dibutylstannyl] benzoate
CID 16705135

Frequently Asked Questions

What is the IUPAC name of 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione (CID 10842248) is 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione is CCCC[Sn](CCCC)(C(C(=O)c1ccccc1)C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is QHJMCEJSKUWBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11O2.2C4H9.Sn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-3-4-2;/h2*1-11H;2*1,3-4H2,2H3;.
What are the key properties of 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione?
2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 679.45 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 10842248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).