methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate

C27H26O4S — CID 11190054

IUPACmethyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O4S/c1-29-25(28)19-30-24-16-8-15-23-22(18-31-26(23)24)14-9-17-32-27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,18,27H,9,14,17,19H2,1H3
InChIKeyQZGLBTLHPDUASH-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.44
Rot. Bonds10

About methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate

methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate (PubChem CID 11190054) has the molecular formula C27H26O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
PubChem CID11190054
Molecular FormulaC27H26O4S
Molecular Weight446.57 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O4S/c1-29-25(28)19-30-24-16-8-15-23-22(18-31-26(23)24)14-9-17-32-27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,18,27H,9,14,17,19H2,1H3
InChIKeyQZGLBTLHPDUASH-UHFFFAOYSA-N
XLogP6.44
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 54559021
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
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-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate (CID 11190054) is methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CCCSC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is QZGLBTLHPDUASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4S/c1-29-25(28)19-30-24-16-8-15-23-22(18-31-26(23)24)14-9-17-32-27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,18,27H,9,14,17,19H2,1H3.
What are the key properties of methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 446.57 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 11190054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).