3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H23F3O5 — CID 90417034

IUPAC3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H23F3O5/c1-4-18-9-16-10-19(31-23(24,25)26)11-17(22(16)30-18)12-29-20-7-5-15(6-8-21(27)28)13(2)14(20)3/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,27,28)
InChIKeyRVANBOWUYBPULE-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.11
Rot. Bonds8

About 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90417034) has the molecular formula C23H23F3O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90417034
Molecular FormulaC23H23F3O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H23F3O5/c1-4-18-9-16-10-19(31-23(24,25)26)11-17(22(16)30-18)12-29-20-7-5-15(6-8-21(27)28)13(2)14(20)3/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,27,28)
InChIKeyRVANBOWUYBPULE-UHFFFAOYSA-N
XLogP6.11
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 126549018
3-[4-[[5-fluoro-2-(hydroxymethyl)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417076
3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90441246
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[4-[[2-(2-acetamidoethyl)-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417921
3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418834
3-[4-[[5-fluoro-2-[2-(1-hydroxyethylamino)ethyl]-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 155275784
3-[4-[(2-carbamoyl-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417478
3-[4-[(2-cyano-5-fluoro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417305
3-[2,3-dimethyl-4-[(2-methyl-5-prop-1-ynyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90417568
ethyl 3-[4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluoro-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 90417377
7-[(2,3-dimethyl-4-propylphenoxy)methyl]-2-propyl-1-benzofuran-5-ol
CID 155275797

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90417034) is 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is RVANBOWUYBPULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O5/c1-4-18-9-16-10-19(31-23(24,25)26)11-17(22(16)30-18)12-29-20-7-5-15(6-8-21(27)28)13(2)14(20)3/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 436.43 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-ethyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90417034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).