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

C19H24O4S — CID 20986503

IUPAC3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1cc(CC(C(=O)O)c2cccs2)ccc1OC
InChIInChI=1S/C19H24O4S/c1-3-4-5-10-23-17-13-14(8-9-16(17)22-2)12-15(19(20)21)18-7-6-11-24-18/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,20,21)
InChIKeyWZKHVDHNSNPXQC-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.74
Rot. Bonds10

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

3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (PubChem CID 20986503) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
PubChem CID20986503
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1cc(CC(C(=O)O)c2cccs2)ccc1OC
InChIInChI=1S/C19H24O4S/c1-3-4-5-10-23-17-13-14(8-9-16(17)22-2)12-15(19(20)21)18-7-6-11-24-18/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,20,21)
InChIKeyWZKHVDHNSNPXQC-UHFFFAOYSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.74
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-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (CID 20986503) is 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is CCCCCOc1cc(CC(C(=O)O)c2cccs2)ccc1OC.
What is the InChIKey of 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The InChIKey is WZKHVDHNSNPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-3-4-5-10-23-17-13-14(8-9-16(17)22-2)12-15(19(20)21)18-7-6-11-24-18/h6-9,11,13,15H,3-5,10,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid has a molecular weight of 348.46 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 20986503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).