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

C22H24O5 — CID 54559021

IUPACmethyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
SMILESCC[C@@H](COCc1coc2c(OCC(=O)OC)cccc12)c1ccccc1
InChIInChI=1S/C22H24O5/c1-3-16(17-8-5-4-6-9-17)12-25-13-18-14-27-22-19(18)10-7-11-20(22)26-15-21(23)24-2/h4-11,14,16H,3,12-13,15H2,1-2H3/t16-/m0/s1
InChIKeyZPFCVCCHDYSPOD-INIZCTEOSA-N
MW368.43 g/mol
LogP4.70
Rot. Bonds9

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

methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate (PubChem CID 54559021) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
PubChem CID54559021
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
SMILESCC[C@@H](COCc1coc2c(OCC(=O)OC)cccc12)c1ccccc1
InChIInChI=1S/C22H24O5/c1-3-16(17-8-5-4-6-9-17)12-25-13-18-14-27-22-19(18)10-7-11-20(22)26-15-21(23)24-2/h4-11,14,16H,3,12-13,15H2,1-2H3/t16-/m0/s1
InChIKeyZPFCVCCHDYSPOD-INIZCTEOSA-N
XLogP4.70
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351568
2-[[3-[[(2-phenoxyacetyl)amino]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351719
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-(benzenesulfonamidomethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 15908539
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[[3-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 20708312
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate (CID 54559021) is methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate is CC[C@@H](COCc1coc2c(OCC(=O)OC)cccc12)c1ccccc1.
What is the InChIKey of methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is ZPFCVCCHDYSPOD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24O5/c1-3-16(17-8-5-4-6-9-17)12-25-13-18-14-27-22-19(18)10-7-11-20(22)26-15-21(23)24-2/h4-11,14,16H,3,12-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 368.43 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 54559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).