3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid

C22H22O5S — CID 20990244

IUPAC3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cccs2)cc1OCCOc1ccccc1
InChIInChI=1S/C22H22O5S/c1-25-19-10-9-16(14-18(22(23)24)21-8-5-13-28-21)15-20(19)27-12-11-26-17-6-3-2-4-7-17/h2-10,13,15,18H,11-12,14H2,1H3,(H,23,24)
InChIKeyAJWDPHLLGBPLSV-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.63
Rot. Bonds10

About 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid

3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 20990244) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID20990244
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cccs2)cc1OCCOc1ccccc1
InChIInChI=1S/C22H22O5S/c1-25-19-10-9-16(14-18(22(23)24)21-8-5-13-28-21)15-20(19)27-12-11-26-17-6-3-2-4-7-17/h2-10,13,15,18H,11-12,14H2,1H3,(H,23,24)
InChIKeyAJWDPHLLGBPLSV-UHFFFAOYSA-N
XLogP4.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83952104
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid (CID 20990244) is 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid is COc1ccc(CC(C(=O)O)c2cccs2)cc1OCCOc1ccccc1.
What is the InChIKey of 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is AJWDPHLLGBPLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-25-19-10-9-16(14-18(22(23)24)21-8-5-13-28-21)15-20(19)27-12-11-26-17-6-3-2-4-7-17/h2-10,13,15,18H,11-12,14H2,1H3,(H,23,24).
What are the key properties of 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid?
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 20990244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).