3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid

C21H20O4S — CID 22687888

IUPAC3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(OCCOc2ccccc2)c1)c1cccs1
InChIInChI=1S/C21H20O4S/c22-21(23)19(20-10-5-13-26-20)15-16-6-4-9-18(14-16)25-12-11-24-17-7-2-1-3-8-17/h1-10,13-14,19H,11-12,15H2,(H,22,23)
InChIKeyQFECSPBUDNGHSY-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.62
Rot. Bonds9

About 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid

3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 22687888) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID22687888
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(Cc1cccc(OCCOc2ccccc2)c1)c1cccs1
InChIInChI=1S/C21H20O4S/c22-21(23)19(20-10-5-13-26-20)15-16-6-4-9-18(14-16)25-12-11-24-17-7-2-1-3-8-17/h1-10,13-14,19H,11-12,15H2,(H,22,23)
InChIKeyQFECSPBUDNGHSY-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-[4-(4-chlorophenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20988831

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid (CID 22687888) is 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid is O=C(O)C(Cc1cccc(OCCOc2ccccc2)c1)c1cccs1.
What is the InChIKey of 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is QFECSPBUDNGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c22-21(23)19(20-10-5-13-26-20)15-16-6-4-9-18(14-16)25-12-11-24-17-7-2-1-3-8-17/h1-10,13-14,19H,11-12,15H2,(H,22,23).
What are the key properties of 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 368.45 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22687888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).