7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid

C21H28O3S — CID 15666582

IUPAC7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid
SMILESCOc1ccc(CCCc2sccc2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28O3S/c1-24-19-13-11-17(12-14-19)7-6-9-20-18(15-16-25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)
InChIKeyWXOLUMLTFMPBIS-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.51
Rot. Bonds12

About 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid

7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid (PubChem CID 15666582) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid
PubChem CID15666582
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid
SMILESCOc1ccc(CCCc2sccc2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28O3S/c1-24-19-13-11-17(12-14-19)7-6-9-20-18(15-16-25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)
InChIKeyWXOLUMLTFMPBIS-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The IUPAC name of 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid (CID 15666582) is 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid is COc1ccc(CCCc2sccc2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
The InChIKey is WXOLUMLTFMPBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-24-19-13-11-17(12-14-19)7-6-9-20-18(15-16-25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23).
What are the key properties of 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid?
7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid has a molecular weight of 360.52 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid is sourced from PubChem (CID 15666582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).