3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid

C22H22O3S — CID 90644288

IUPAC3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIInChI=1S/C22H22O3S/c1-15-5-3-6-16(2)22(15)18-8-4-7-17(13-18)14-25-21-12-10-19(26-21)9-11-20(23)24/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,24)
InChIKeyURSOBHRUTRGXRS-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.63
Rot. Bonds7

About 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid

3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid (PubChem CID 90644288) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
PubChem CID90644288
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
InChIInChI=1S/C22H22O3S/c1-15-5-3-6-16(2)22(15)18-8-4-7-17(13-18)14-25-21-12-10-19(26-21)9-11-20(23)24/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,24)
InChIKeyURSOBHRUTRGXRS-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid (CID 90644288) is 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1.
What is the InChIKey of 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid?
The InChIKey is URSOBHRUTRGXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-15-5-3-6-16(2)22(15)18-8-4-7-17(13-18)14-25-21-12-10-19(26-21)9-11-20(23)24/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid?
3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid has a molecular weight of 366.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 90644288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).