3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

C18H22O3S — CID 22685131

IUPAC3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1ccc(CC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C18H22O3S/c1-2-3-4-11-21-15-9-7-14(8-10-15)13-16(18(19)20)17-6-5-12-22-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,19,20)
InChIKeyIREBCDCIBQFSMV-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.73
Rot. Bonds9

About 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (PubChem CID 22685131) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
PubChem CID22685131
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1ccc(CC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C18H22O3S/c1-2-3-4-11-21-15-9-7-14(8-10-15)13-16(18(19)20)17-6-5-12-22-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,19,20)
InChIKeyIREBCDCIBQFSMV-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-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
3-[4-(4-chlorophenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20988831
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20993287
1-(4-methoxyphenyl)-2-thiophen-2-ylpentan-3-one
CID 142647578

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (CID 22685131) is 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is CCCCCOc1ccc(CC(C(=O)O)c2cccs2)cc1.
What is the InChIKey of 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The InChIKey is IREBCDCIBQFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-2-3-4-11-21-15-9-7-14(8-10-15)13-16(18(19)20)17-6-5-12-22-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,19,20).
What are the key properties of 3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
3-(4-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-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).