2-ethoxy-3-tributylstannylnaphthalene-1,4-dione

C24H36O3Sn — CID 15174825

IUPAC2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(OCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9O3.3C4H9.Sn/c1-2-15-11-7-10(13)8-5-3-4-6-9(8)12(11)14;3*1-3-4-2;/h3-6H,2H2,1H3;3*1,3-4H2,2H3;
InChIKeyLMBPKTGOUSAMSK-UHFFFAOYSA-N
MW491.26 g/mol
LogP6.74
Rot. Bonds12

About 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione

2-ethoxy-3-tributylstannylnaphthalene-1,4-dione (PubChem CID 15174825) has the molecular formula C24H36O3Sn and a molecular weight of 491.26 g/mol. Its IUPAC name is 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
PubChem CID15174825
Molecular FormulaC24H36O3Sn
Molecular Weight491.26 g/mol
Exact Mass492.17
IUPAC Name2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=C(OCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9O3.3C4H9.Sn/c1-2-15-11-7-10(13)8-5-3-4-6-9(8)12(11)14;3*1-3-4-2;/h3-6H,2H2,1H3;3*1,3-4H2,2H3;
InChIKeyLMBPKTGOUSAMSK-UHFFFAOYSA-N
XLogP6.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.26
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
2-chloro-3-pentoxynaphthalene-1,4-dione
CID 10945787
2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
3-tributylstannylbenzo[b]phenalen-7-one
CID 10984149
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
CID 144551857
sulfane;bis(tributyl(phenyl)stannane)
CID 67835272
2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785685
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 165180301
anthracene-9,10-dione;propane
CID 162068050
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione?
The IUPAC name of 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione (CID 15174825) is 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione.
What is the SMILES notation for 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione?
The canonical SMILES for 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione is CCCC[Sn](CCCC)(CCCC)C1=C(OCC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione?
The InChIKey is LMBPKTGOUSAMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O3.3C4H9.Sn/c1-2-15-11-7-10(13)8-5-3-4-6-9(8)12(11)14;3*1-3-4-2;/h3-6H,2H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione?
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione has a molecular weight of 491.26 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-tributylstannylnaphthalene-1,4-dione is sourced from PubChem (CID 15174825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).