2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid

C28H28O5S — CID 11374965

IUPAC2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(SCCc1c(CCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O5S/c1-28(20-9-4-2-5-10-20,21-11-6-3-7-12-21)34-18-16-22-23-13-8-14-25(32-19-26(30)31)27(23)33-24(22)15-17-29/h2-14,29H,15-19H2,1H3,(H,30,31)
InChIKeyRFHFLABUEIMYLC-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.67
Rot. Bonds11

About 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 11374965) has the molecular formula C28H28O5S and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID11374965
Molecular FormulaC28H28O5S
Molecular Weight476.59 g/mol
Exact Mass476.17
IUPAC Name2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(SCCc1c(CCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O5S/c1-28(20-9-4-2-5-10-20,21-11-6-3-7-12-21)34-18-16-22-23-13-8-14-25(32-19-26(30)31)27(23)33-24(22)15-17-29/h2-14,29H,15-19H2,1H3,(H,30,31)
InChIKeyRFHFLABUEIMYLC-UHFFFAOYSA-N
XLogP5.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
2-[[2-(2-acetyloxyethyl)-3-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetate
CID 18351809
2-[[3-(2-hydroxyethyl)-2-prop-2-enyl-1-benzofuran-7-yl]oxy]acetate
CID 18351638
2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708
methyl 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetate
CID 21349909
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11181284
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 11374965) is 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid is CC(SCCc1c(CCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is RFHFLABUEIMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5S/c1-28(20-9-4-2-5-10-20,21-11-6-3-7-12-21)34-18-16-22-23-13-8-14-25(32-19-26(30)31)27(23)33-24(22)15-17-29/h2-14,29H,15-19H2,1H3,(H,30,31).
What are the key properties of 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 476.59 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 11374965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).