triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate

C17H25NO4Sn — CID 162640109

IUPACtriethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
SMILESCC[Sn](CC)(CC)OC(=O)/C=C/C(=O)Nc1ccccc1OC
InChIInChI=1S/C11H11NO4.3C2H5.Sn/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15;3*1-2;/h2-7H,1H3,(H,12,13)(H,14,15);3*1H2,2H3;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyMHQJPEGXIQNODO-MNPOOLNOSA-M
MW426.10 g/mol
LogP3.74
Rot. Bonds8

About triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate

triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 162640109) has the molecular formula C17H25NO4Sn and a molecular weight of 426.10 g/mol. Its IUPAC name is triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nametriethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID162640109
Molecular FormulaC17H25NO4Sn
Molecular Weight426.10 g/mol
Exact Mass427.08
IUPAC Nametriethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
SMILESCC[Sn](CC)(CC)OC(=O)/C=C/C(=O)Nc1ccccc1OC
InChIInChI=1S/C11H11NO4.3C2H5.Sn/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15;3*1-2;/h2-7H,1H3,(H,12,13)(H,14,15);3*1H2,2H3;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyMHQJPEGXIQNODO-MNPOOLNOSA-M
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.10
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
(2E,4E)-N-(2-methoxyphenyl)hexa-2,4-dienamide
CID 17358788
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
(E)-N-(2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9453588
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
2-imino-N-(2-methoxyphenyl)acetamide
CID 145295181
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-methoxyphenyl)-6-phenylhex-2-enamide
CID 67977589
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
1-O-ethyl 4-O-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-but-2-enedioate
CID 40577642

Frequently Asked Questions

What is the IUPAC name of triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate (CID 162640109) is triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate is CC[Sn](CC)(CC)OC(=O)/C=C/C(=O)Nc1ccccc1OC.
What is the InChIKey of triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is MHQJPEGXIQNODO-MNPOOLNOSA-M. The full InChI is InChI=1S/C11H11NO4.3C2H5.Sn/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15;3*1-2;/h2-7H,1H3,(H,12,13)(H,14,15);3*1H2,2H3;/q;;;;+1/p-1/b7-6+;;;;.
What are the key properties of triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 426.10 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 162640109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).