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

C23H21F3O5 — CID 126549018

IUPAC3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESC=Cc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H21F3O5/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/h4-5,7,9-11H,1,6,8,12H2,2-3H3,(H,27,28)
InChIKeyDMGRUJVFAGPNIY-UHFFFAOYSA-N
MW434.41 g/mol
LogP6.19
Rot. Bonds8

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

3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 126549018) has the molecular formula C23H21F3O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID126549018
Molecular FormulaC23H21F3O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESC=Cc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H21F3O5/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/h4-5,7,9-11H,1,6,8,12H2,2-3H3,(H,27,28)
InChIKeyDMGRUJVFAGPNIY-UHFFFAOYSA-N
XLogP6.19
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 126549018) is 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is C=Cc1cc2cc(OC(F)(F)F)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is DMGRUJVFAGPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O5/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/h4-5,7,9-11H,1,6,8,12H2,2-3H3,(H,27,28).
What are the key properties of 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 434.41 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-ethenyl-5-(trifluoromethoxy)-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 126549018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).