methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate

C28H28O4S — CID 11271140

IUPACmethyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCCSCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C28H28O4S/c1-30-27(29)19-31-26-16-8-15-24-23(18-32-28(24)26)14-9-17-33-20-25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-8,10-13,15-16,18,25H,9,14,17,19-20H2,1H3
InChIKeyVEUHQFRVMWRMRU-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.48
Rot. Bonds11

About methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate

methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate (PubChem CID 11271140) has the molecular formula C28H28O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
PubChem CID11271140
Molecular FormulaC28H28O4S
Molecular Weight460.60 g/mol
Exact Mass460.17
IUPAC Namemethyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCCSCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C28H28O4S/c1-30-27(29)19-31-26-16-8-15-24-23(18-32-28(24)26)14-9-17-33-20-25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-8,10-13,15-16,18,25H,9,14,17,19-20H2,1H3
InChIKeyVEUHQFRVMWRMRU-UHFFFAOYSA-N
XLogP6.48
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 54559021
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 20708312
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate
CID 91461825
2-[[3-[[(2-phenoxyacetyl)amino]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351719
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
methyl 2-[5-[2-[3-[(4-chlorophenyl)-phenylmethoxy]-2-hydroxypropyl]sulfanylethyl]naphthalen-1-yl]oxyacetate
CID 15453039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate (CID 11271140) is methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CCCSCC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is VEUHQFRVMWRMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4S/c1-30-27(29)19-31-26-16-8-15-24-23(18-32-28(24)26)14-9-17-33-20-25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-8,10-13,15-16,18,25H,9,14,17,19-20H2,1H3.
What are the key properties of methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 460.60 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 11271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).