3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid

C16H16O4S — CID 77016425

IUPAC3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCc2ccsc2)c1
InChIInChI=1S/C16H16O4S/c1-19-14-4-2-13(3-5-16(17)18)15(10-14)20-8-6-12-7-9-21-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,17,18)
InChIKeyUSXBBQQWDAQYQU-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.48
Rot. Bonds7

About 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid

3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 77016425) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID77016425
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCc2ccsc2)c1
InChIInChI=1S/C16H16O4S/c1-19-14-4-2-13(3-5-16(17)18)15(10-14)20-8-6-12-7-9-21-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,17,18)
InChIKeyUSXBBQQWDAQYQU-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
3-[5-(2-thiophen-3-ylethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800765
(E)-3-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 115979059
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 107739217
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid (CID 77016425) is 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(OCCc2ccsc2)c1.
What is the InChIKey of 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is USXBBQQWDAQYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-14-4-2-13(3-5-16(17)18)15(10-14)20-8-6-12-7-9-21-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,17,18).
What are the key properties of 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid?
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77016425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).