ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate

C18H20O3S — CID 132961938

IUPACethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate
SMILESCCOC(=O)/C=C/C(c1cc(C)c(O)c(C)c1)c1cccs1
InChIInChI=1S/C18H20O3S/c1-4-21-17(19)8-7-15(16-6-5-9-22-16)14-10-12(2)18(20)13(3)11-14/h5-11,15,20H,4H2,1-3H3/b8-7+
InChIKeyKWSGWXSILYKEFM-BQYQJAHWSA-N
MW316.42 g/mol
LogP4.32
Rot. Bonds5

About ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate

ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate (PubChem CID 132961938) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate
PubChem CID132961938
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate
SMILESCCOC(=O)/C=C/C(c1cc(C)c(O)c(C)c1)c1cccs1
InChIInChI=1S/C18H20O3S/c1-4-21-17(19)8-7-15(16-6-5-9-22-16)14-10-12(2)18(20)13(3)11-14/h5-11,15,20H,4H2,1-3H3/b8-7+
InChIKeyKWSGWXSILYKEFM-BQYQJAHWSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-amino(thiophen-2-yl)methyl]-2,6-dimethylphenol
CID 131297133
ethyl 2-[methyl-(3-phenyl-3-thiophen-2-ylprop-1-enyl)amino]acetate
CID 139913754
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (3S)-3-(4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 129383270
ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane
CID 161410122
ethyl (E)-5-ethenoxy-4-phenylpent-2-enoate
CID 102022005
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
ethyl 5-amino-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 57289580
ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
CID 80549540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate (CID 132961938) is ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate is CCOC(=O)/C=C/C(c1cc(C)c(O)c(C)c1)c1cccs1.
What is the InChIKey of ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate?
The InChIKey is KWSGWXSILYKEFM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20O3S/c1-4-21-17(19)8-7-15(16-6-5-9-22-16)14-10-12(2)18(20)13(3)11-14/h5-11,15,20H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate?
ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate has a molecular weight of 316.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-hydroxy-3,5-dimethylphenyl)-4-thiophen-2-ylbut-2-enoate is sourced from PubChem (CID 132961938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).