methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate

C16H16O4S — CID 161416858

IUPACmethyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate
SMILESCOC(=O)/C(=C/CO)Oc1cc(-c2cccs2)ccc1C
InChIInChI=1S/C16H16O4S/c1-11-5-6-12(15-4-3-9-21-15)10-14(11)20-13(7-8-17)16(18)19-2/h3-7,9-10,17H,8H2,1-2H3/b13-7-
InChIKeyVWESPURPMWZXLK-QPEQYQDCSA-N
MW304.37 g/mol
LogP3.15
Rot. Bonds5

About methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate

methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate (PubChem CID 161416858) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate
PubChem CID161416858
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate
SMILESCOC(=O)/C(=C/CO)Oc1cc(-c2cccs2)ccc1C
InChIInChI=1S/C16H16O4S/c1-11-5-6-12(15-4-3-9-21-15)10-14(11)20-13(7-8-17)16(18)19-2/h3-7,9-10,17H,8H2,1-2H3/b13-7-
InChIKeyVWESPURPMWZXLK-QPEQYQDCSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate (CID 161416858) is methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate is COC(=O)/C(=C/CO)Oc1cc(-c2cccs2)ccc1C.
What is the InChIKey of methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate?
The InChIKey is VWESPURPMWZXLK-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H16O4S/c1-11-5-6-12(15-4-3-9-21-15)10-14(11)20-13(7-8-17)16(18)19-2/h3-7,9-10,17H,8H2,1-2H3/b13-7-.
What are the key properties of methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate?
methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate has a molecular weight of 304.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate is sourced from PubChem (CID 161416858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).