4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid

C33H36O6S2 — CID 25192326

IUPAC4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37)
InChIKeyXVSHHRQNCFNYSG-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.59
Rot. Bonds18

About 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid

4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid (PubChem CID 25192326) has the molecular formula C33H36O6S2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid
PubChem CID25192326
Molecular FormulaC33H36O6S2
Molecular Weight592.78 g/mol
Exact Mass592.20
IUPAC Name4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccsc3)c2)c1CCC(=O)O
InChIInChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37)
InChIKeyXVSHHRQNCFNYSG-UHFFFAOYSA-N
XLogP8.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

RO5101576
CID 25192022
4-{2-(2-Carboxyethyl)-3-[6-(5-thiophen-3-ylbiphenyl-3-yloxy)-hexyl]phenoxy}butyric Acid
CID 25192174
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 10112486
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-propionic acid
CID 10158725
3-{2-[4-(2-Benzyloxy-phenyl)-thiophen-2-yl]-phenyl}-propionic acid
CID 21362879
3-{2-[5-(2-Benzyloxy-phenyl)-thiophen-3-yl]-phenyl}-2-methyl-propionic acid
CID 21362905
2-[6-[[3-(1-Benzothiophen-3-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111666
2-[6-[[3-(1-Benzothiophen-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111671
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-[5-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]thiophen-2-yl]-3-methoxypropanoic acid
CID 137648439

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid (CID 25192326) is 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccsc3)c2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid?
The InChIKey is XVSHHRQNCFNYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6S2/c34-32(35)10-6-16-39-31-9-5-8-24(30(31)11-12-33(36)37)7-3-1-2-4-15-38-29-20-27(25-13-17-40-22-25)19-28(21-29)26-14-18-41-23-26/h5,8-9,13-14,17-23H,1-4,6-7,10-12,15-16H2,(H,34,35)(H,36,37).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid?
4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid has a molecular weight of 592.78 g/mol, XLogP of 8.59, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[6-[3,5-di(thiophen-3-yl)phenoxy]hexyl]phenoxy]butanoic acid is sourced from PubChem (CID 25192326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).