3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C24H26O3S — CID 85471695

IUPAC3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H26O3S/c1-4-18-5-7-20(8-6-18)22-15-28-14-21(22)13-27-23-11-9-19(10-12-24(25)26)16(2)17(23)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,25,26)
InChIKeyXQURLMCEIDIKDY-UHFFFAOYSA-N
MW394.54 g/mol
LogP6.19
Rot. Bonds8

About 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 85471695) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID85471695
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C24H26O3S/c1-4-18-5-7-20(8-6-18)22-15-28-14-21(22)13-27-23-11-9-19(10-12-24(25)26)16(2)17(23)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,25,26)
InChIKeyXQURLMCEIDIKDY-UHFFFAOYSA-N
XLogP6.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 85471695) is 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is XQURLMCEIDIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-4-18-5-7-20(8-6-18)22-15-28-14-21(22)13-27-23-11-9-19(10-12-24(25)26)16(2)17(23)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 394.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-ethylphenyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 85471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).