3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H23ClF2O5 — CID 90418834

IUPAC3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc2cc(Cl)c(OC(F)F)c(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H23ClF2O5/c1-4-16-9-15-10-18(24)22(31-23(25)26)17(21(15)30-16)11-29-19-7-5-14(6-8-20(27)28)12(2)13(19)3/h5,7,9-10,23H,4,6,8,11H2,1-3H3,(H,27,28)
InChIKeyLHKDWEFYXLNCPY-UHFFFAOYSA-N
MW452.88 g/mol
LogP6.46
Rot. Bonds9

About 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418834) has the molecular formula C23H23ClF2O5 and a molecular weight of 452.88 g/mol. Its IUPAC name is 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418834
Molecular FormulaC23H23ClF2O5
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc2cc(Cl)c(OC(F)F)c(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C23H23ClF2O5/c1-4-16-9-15-10-18(24)22(31-23(25)26)17(21(15)30-16)11-29-19-7-5-14(6-8-20(27)28)12(2)13(19)3/h5,7,9-10,23H,4,6,8,11H2,1-3H3,(H,27,28)
InChIKeyLHKDWEFYXLNCPY-UHFFFAOYSA-N
XLogP6.46
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418834) is 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1cc2cc(Cl)c(OC(F)F)c(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is LHKDWEFYXLNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2O5/c1-4-16-9-15-10-18(24)22(31-23(25)26)17(21(15)30-16)11-29-19-7-5-14(6-8-20(27)28)12(2)13(19)3/h5,7,9-10,23H,4,6,8,11H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 452.88 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).