3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C28H31FO6S — CID 11226058

IUPAC3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
InChIKeyHUBPXUHEJRXYHI-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.52
Rot. Bonds12

About 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 11226058) has the molecular formula C28H31FO6S and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID11226058
Molecular FormulaC28H31FO6S
Molecular Weight514.62 g/mol
Exact Mass514.18
IUPAC Name3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
InChIKeyHUBPXUHEJRXYHI-UHFFFAOYSA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 11226058) is 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is HUBPXUHEJRXYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 514.62 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 11226058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).