3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

C16H16O4S — CID 76917718

IUPAC3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCOc1ccccc1OCc1sccc1C=CC(=O)O
InChIInChI=1S/C16H16O4S/c1-2-19-13-5-3-4-6-14(13)20-11-15-12(9-10-21-15)7-8-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyXFUQQHNLBCMDIK-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.82
Rot. Bonds7

About 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917718) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917718
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCOc1ccccc1OCc1sccc1C=CC(=O)O
InChIInChI=1S/C16H16O4S/c1-2-19-13-5-3-4-6-14(13)20-11-15-12(9-10-21-15)7-8-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyXFUQQHNLBCMDIK-UHFFFAOYSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.82
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

3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918226
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 107170226
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114274286
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 82832113
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
CID 68745191

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917718) is 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is CCOc1ccccc1OCc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XFUQQHNLBCMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-2-19-13-5-3-4-6-14(13)20-11-15-12(9-10-21-15)7-8-16(17)18/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).