2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate

C27H25O5- — CID 18351568

IUPAC2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
SMILESO=C([O-])COc1cccc2c(CCOCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O5/c28-26(29)19-31-25-13-7-12-24-22(18-32-27(24)25)14-16-30-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)/p-1
InChIKeyAMJKNQKYVKXOBA-UHFFFAOYSA-M
MW429.49 g/mol
LogP4.34
Rot. Bonds11

About 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate

2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate (PubChem CID 18351568) has the molecular formula C27H25O5- and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
PubChem CID18351568
Molecular FormulaC27H25O5-
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Name2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate
SMILESO=C([O-])COc1cccc2c(CCOCCC(c3ccccc3)c3ccccc3)coc12
InChIInChI=1S/C27H26O5/c28-26(29)19-31-25-13-7-12-24-22(18-32-27(24)25)14-16-30-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)/p-1
InChIKeyAMJKNQKYVKXOBA-UHFFFAOYSA-M
XLogP4.34
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.34
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-[2-(3,3-diphenylpropoxysulfinylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 20708312
2-[[3-[[(2-phenoxyacetyl)amino]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351719
2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 11201693
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15463516
2-[[3-[(4-phenyl-1,3-oxazol-2-yl)methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351770
methyl 2-[[3-[3-(2,2-diphenylethylsulfanyl)propyl]-1-benzofuran-7-yl]oxy]acetate
CID 11271140
methyl 2-[[3-[[(2R)-2-phenylbutoxy]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 54559021
methyl 2-[[3-(3-benzhydrylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate
CID 11190054
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[[3-[2-[phenyl(thiophen-2-yl)methyl]sulfanylethyl]-1-benzofuran-7-yl]oxy]acetic acid
CID 15908561
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351725
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate (CID 18351568) is 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate is O=C([O-])COc1cccc2c(CCOCCC(c3ccccc3)c3ccccc3)coc12.
What is the InChIKey of 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is AMJKNQKYVKXOBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26O5/c28-26(29)19-31-25-13-7-12-24-22(18-32-27(24)25)14-16-30-17-15-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,23H,14-17,19H2,(H,28,29)/p-1.
What are the key properties of 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate?
2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 429.49 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,3-diphenylpropoxy)ethyl]-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 18351568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).