tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate

C22H33NO2Sn — CID 16688563

IUPACtributylstannyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C10H7NO2.3C4H9.Sn/c11-7-9(10(12)13)6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-6H,(H,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1/b9-6+;;;;
InChIKeyKMIMOQIKPRPBRB-MPMAQEBPSA-M
MW462.22 g/mol
LogP6.48
Rot. Bonds12

About tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate

tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 16688563) has the molecular formula C22H33NO2Sn and a molecular weight of 462.22 g/mol. Its IUPAC name is tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Nametributylstannyl (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID16688563
Molecular FormulaC22H33NO2Sn
Molecular Weight462.22 g/mol
Exact Mass463.15
IUPAC Nametributylstannyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C10H7NO2.3C4H9.Sn/c11-7-9(10(12)13)6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-6H,(H,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1/b9-6+;;;;
InChIKeyKMIMOQIKPRPBRB-MPMAQEBPSA-M
XLogP6.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.22
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tributylstannyl (E)-3-phenylprop-2-enoate
CID 16687405
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
[(Z)-ethylideneamino] (E)-2-cyano-3-phenylprop-2-enoate
CID 123644224
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303

Frequently Asked Questions

What is the IUPAC name of tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate (CID 16688563) is tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate is CCCC[Sn](CCCC)(CCCC)OC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is KMIMOQIKPRPBRB-MPMAQEBPSA-M. The full InChI is InChI=1S/C10H7NO2.3C4H9.Sn/c11-7-9(10(12)13)6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-6H,(H,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1/b9-6+;;;;.
What are the key properties of tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate?
tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 462.22 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 16688563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).