3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid

C25H30O5S — CID 134448257

IUPAC3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc2cc(CCCS(C)=O)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C25H30O5S/c1-16-12-21-13-19(6-5-11-31(4)28)14-22(25(21)30-16)15-29-23-9-7-20(8-10-24(26)27)17(2)18(23)3/h7,9,12-14H,5-6,8,10-11,15H2,1-4H3,(H,26,27)
InChIKeyXFYSSYMWMUFHLO-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.27
Rot. Bonds10

About 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid

3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 134448257) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
PubChem CID134448257
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc2cc(CCCS(C)=O)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1
InChIInChI=1S/C25H30O5S/c1-16-12-21-13-19(6-5-11-31(4)28)14-22(25(21)30-16)15-29-23-9-7-20(8-10-24(26)27)17(2)18(23)3/h7,9,12-14H,5-6,8,10-11,15H2,1-4H3,(H,26,27)
InChIKeyXFYSSYMWMUFHLO-UHFFFAOYSA-N
XLogP5.27
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid (CID 134448257) is 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid is Cc1cc2cc(CCCS(C)=O)cc(COc3ccc(CCC(=O)O)c(C)c3C)c2o1.
What is the InChIKey of 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XFYSSYMWMUFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-16-12-21-13-19(6-5-11-31(4)28)14-22(25(21)30-16)15-29-23-9-7-20(8-10-24(26)27)17(2)18(23)3/h7,9,12-14H,5-6,8,10-11,15H2,1-4H3,(H,26,27).
What are the key properties of 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid?
3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 442.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-4-[[2-methyl-5-(3-methylsulfinylpropyl)-1-benzofuran-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134448257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).