3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

C20H25ClO4S — CID 22681743

IUPAC3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1c(Cl)cc(CC(C(=O)O)c2cccs2)cc1OCC
InChIInChI=1S/C20H25ClO4S/c1-3-5-6-9-25-19-16(21)12-14(13-17(19)24-4-2)11-15(20(22)23)18-8-7-10-26-18/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,22,23)
InChIKeyJXZZACFPKBQZEC-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.78
Rot. Bonds11

About 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid

3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (PubChem CID 22681743) has the molecular formula C20H25ClO4S and a molecular weight of 396.94 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
PubChem CID22681743
Molecular FormulaC20H25ClO4S
Molecular Weight396.94 g/mol
Exact Mass396.12
IUPAC Name3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
SMILESCCCCCOc1c(Cl)cc(CC(C(=O)O)c2cccs2)cc1OCC
InChIInChI=1S/C20H25ClO4S/c1-3-5-6-9-25-19-16(21)12-14(13-17(19)24-4-2)11-15(20(22)23)18-8-7-10-26-18/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,22,23)
InChIKeyJXZZACFPKBQZEC-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.78
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-chloro-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
CID 20988297
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-thiophen-2-ylethanamine
CID 21156725
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-thiophen-2-ylpropan-1-amine
CID 83975945
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
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
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7248526

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid (CID 22681743) is 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is CCCCCOc1c(Cl)cc(CC(C(=O)O)c2cccs2)cc1OCC.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
The InChIKey is JXZZACFPKBQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO4S/c1-3-5-6-9-25-19-16(21)12-14(13-17(19)24-4-2)11-15(20(22)23)18-8-7-10-26-18/h7-8,10,12-13,15H,3-6,9,11H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid?
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid has a molecular weight of 396.94 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22681743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).