methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate

C22H26O5S — CID 21349899

IUPACmethyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1OCC2CCSCCCc1ccccc1O
InChIInChI=1S/C22H26O5S/c1-25-21(24)15-26-20-10-4-8-18-17(14-27-22(18)20)11-13-28-12-5-7-16-6-2-3-9-19(16)23/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3
InChIKeyQSSFMPRRCUFXAZ-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.18
Rot. Bonds10

About methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate

methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate (PubChem CID 21349899) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate
PubChem CID21349899
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namemethyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1OCC2CCSCCCc1ccccc1O
InChIInChI=1S/C22H26O5S/c1-25-21(24)15-26-20-10-4-8-18-17(14-27-22(18)20)11-13-28-12-5-7-16-6-2-3-9-19(16)23/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3
InChIKeyQSSFMPRRCUFXAZ-UHFFFAOYSA-N
XLogP4.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate with MolForge

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Related Compounds

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
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
methyl 2-[3-(2-hydroxyphenyl)-2-methylphenoxy]acetate
CID 10659779
2-hydroxy-6-(2-methoxy-2-oxoethoxy)benzoic acid
CID 21250849
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
methyl 2-(2-formylphenoxy)acetate
CID 5151625
CID 58544147
CID 58544147
methyl 3-[[2-(2-hydroxyphenoxy)acetyl]amino]propanoate
CID 60637211
cyclopentylmethanol;ethane;methyl 4-(2-hydroxyphenyl)butanoate
CID 144555066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate (CID 21349899) is methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c1OCC2CCSCCCc1ccccc1O.
What is the InChIKey of methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is QSSFMPRRCUFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-25-21(24)15-26-20-10-4-8-18-17(14-27-22(18)20)11-13-28-12-5-7-16-6-2-3-9-19(16)23/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3.
What are the key properties of methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 402.51 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[3-(2-hydroxyphenyl)propylsulfanyl]ethyl]-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 21349899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).