2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid

C25H22O4S — CID 11316066

IUPAC2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C25H22O4S/c26-23(27)17-28-22-13-7-12-21-20(16-29-24(21)22)14-15-30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,25H,14-15,17H2,(H,26,27)
InChIKeyPNUIFGGEAVOVPQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.96
Rot. Bonds9

About 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 11316066) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID11316066
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C25H22O4S/c26-23(27)17-28-22-13-7-12-21-20(16-29-24(21)22)14-15-30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,25H,14-15,17H2,(H,26,27)
InChIKeyPNUIFGGEAVOVPQ-UHFFFAOYSA-N
XLogP5.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 11316066) is 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is PNUIFGGEAVOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c26-23(27)17-28-22-13-7-12-21-20(16-29-24(21)22)14-15-30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,16,25H,14-15,17H2,(H,26,27).
What are the key properties of 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 418.51 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-benzhydrylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 11316066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).