3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

C18H22O3S — CID 83954608

IUPAC3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1ccccc1CC(C(=O)O)c1cccs1
InChIInChI=1S/C18H22O3S/c1-2-3-6-11-21-16-9-5-4-8-14(16)13-15(18(19)20)17-10-7-12-22-17/h4-5,7-10,12,15H,2-3,6,11,13H2,1H3,(H,19,20)
InChIKeyBFNPZXGERVCYGF-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.73
Rot. Bonds9

About 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (PubChem CID 83954608) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
PubChem CID83954608
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1ccccc1CC(C(=O)O)c1cccs1
InChIInChI=1S/C18H22O3S/c1-2-3-6-11-21-16-9-5-4-8-14(16)13-15(18(19)20)17-10-7-12-22-17/h4-5,7-10,12,15H,2-3,6,11,13H2,1H3,(H,19,20)
InChIKeyBFNPZXGERVCYGF-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20994023
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22681442
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-(5-chlorothiophen-2-yl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955898

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (CID 83954608) is 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is CCCCCOc1ccccc1CC(C(=O)O)c1cccs1.
What is the InChIKey of 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The InChIKey is BFNPZXGERVCYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-2-3-6-11-21-16-9-5-4-8-14(16)13-15(18(19)20)17-10-7-12-22-17/h4-5,7-10,12,15H,2-3,6,11,13H2,1H3,(H,19,20).
What are the key properties of 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid has a molecular weight of 318.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 83954608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).